1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine

C57H69Cl4N5O2 — CID 145323435

IUPAC1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine
SMILESC/C=C(/c1ccc(C2CCC2)cc1)c1cc(CN2CCN(Cc3c(Cl)cccc3Cl)CC2)ccc1C.C=C(NCCCC)C1CN(Cc2ccc(OC)c(OCc3ccc(Cl)c(Cl)c3)c2)CCN1
InChIInChI=1S/C32H36Cl2N2.C25H33Cl2N3O2/c1-3-28(27-14-12-26(13-15-27)25-6-4-7-25)29-20-24(11-10-23(29)2)21-35-16-18-36(19-17-35)22-30-31(33)8-5-9-32(30)34;1-4-5-10-28-18(2)23-16-30(12-11-29-23)15-19-7-9-24(31-3)25(14-19)32-17-20-6-8-21(26)22(27)13-20/h3,5,8-15,20,25H,4,6-7,16-19,21-22H2,1-2H3;6-9,13-14,23,28-29H,2,4-5,10-12,15-17H2,1,3H3/b28-3-;
InChIKeyJBUBZOUWAZCRQN-LPUZVXGPSA-N
MW998.02 g/mol
LogP13.60
Rot. Bonds18

About 1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine

1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine (PubChem CID 145323435) has the molecular formula C57H69Cl4N5O2 and a molecular weight of 998.02 g/mol. Its IUPAC name is 1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine.

Molecular Properties

Compound Name1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine
PubChem CID145323435
Molecular FormulaC57H69Cl4N5O2
Molecular Weight998.02 g/mol
Exact Mass995.42
IUPAC Name1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine
SMILESC/C=C(/c1ccc(C2CCC2)cc1)c1cc(CN2CCN(Cc3c(Cl)cccc3Cl)CC2)ccc1C.C=C(NCCCC)C1CN(Cc2ccc(OC)c(OCc3ccc(Cl)c(Cl)c3)c2)CCN1
InChIInChI=1S/C32H36Cl2N2.C25H33Cl2N3O2/c1-3-28(27-14-12-26(13-15-27)25-6-4-7-25)29-20-24(11-10-23(29)2)21-35-16-18-36(19-17-35)22-30-31(33)8-5-9-32(30)34;1-4-5-10-28-18(2)23-16-30(12-11-29-23)15-19-7-9-24(31-3)25(14-19)32-17-20-6-8-21(26)22(27)13-20/h3,5,8-15,20,25H,4,6-7,16-19,21-22H2,1-2H3;6-9,13-14,23,28-29H,2,4-5,10-12,15-17H2,1,3H3/b28-3-;
InChIKeyJBUBZOUWAZCRQN-LPUZVXGPSA-N
XLogP13.60
TPSA52.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.02
LogP ≤ 513.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine with MolForge

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Related Compounds

1-[(2,6-dichlorophenyl)methyl]-4-[[4-methyl-3-[(Z)-1-[4-(trifluoromethoxy)phenyl]prop-1-enyl]phenyl]methyl]piperazine
CID 145323421
1-[(3,4-dichlorophenyl)methyl]-N-pentylpiperidine-3-carboxamide
CID 43924572
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171
(3R)-1-[(4-chloro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510109
(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937270
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine
CID 120845778
N-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-3,5-dimethylbenzamide
CID 23108978
(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56858639
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopentanamine
CID 4719319
4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 19574564
(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 134702196
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine?
The IUPAC name of 1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine (CID 145323435) is 1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine.
What is the SMILES notation for 1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine?
The canonical SMILES for 1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine is C/C=C(/c1ccc(C2CCC2)cc1)c1cc(CN2CCN(Cc3c(Cl)cccc3Cl)CC2)ccc1C.C=C(NCCCC)C1CN(Cc2ccc(OC)c(OCc3ccc(Cl)c(Cl)c3)c2)CCN1.
What is the InChIKey of 1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine?
The InChIKey is JBUBZOUWAZCRQN-LPUZVXGPSA-N. The full InChI is InChI=1S/C32H36Cl2N2.C25H33Cl2N3O2/c1-3-28(27-14-12-26(13-15-27)25-6-4-7-25)29-20-24(11-10-23(29)2)21-35-16-18-36(19-17-35)22-30-31(33)8-5-9-32(30)34;1-4-5-10-28-18(2)23-16-30(12-11-29-23)15-19-7-9-24(31-3)25(14-19)32-17-20-6-8-21(26)22(27)13-20/h3,5,8-15,20,25H,4,6-7,16-19,21-22H2,1-2H3;6-9,13-14,23,28-29H,2,4-5,10-12,15-17H2,1,3H3/b28-3-;.
What are the key properties of 1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine?
1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine has a molecular weight of 998.02 g/mol, XLogP of 13.60, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(Z)-1-(4-cyclobutylphenyl)prop-1-enyl]-4-methylphenyl]methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine;N-[1-[4-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methyl]piperazin-2-yl]ethenyl]butan-1-amine is sourced from PubChem (CID 145323435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).