(Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal

C29H38ClN3O — CID 129274075

IUPAC(Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal
SMILESC=C(C)CCN(C)c1cc(C(CC)N2CCN(c3cccc(Cl)c3C)CC2)ccc1/C=C\C=O
InChIInChI=1S/C29H38ClN3O/c1-6-27(32-16-18-33(19-17-32)28-11-7-10-26(30)23(28)4)25-13-12-24(9-8-20-34)29(21-25)31(5)15-14-22(2)3/h7-13,20-21,27H,2,6,14-19H2,1,3-5H3/b9-8-
InChIKeyIGWNCJLHJGWXQZ-HJWRWDBZSA-N
MW480.10 g/mol
LogP6.54
Rot. Bonds10

About (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal

(Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal (PubChem CID 129274075) has the molecular formula C29H38ClN3O and a molecular weight of 480.10 g/mol. Its IUPAC name is (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal
PubChem CID129274075
Molecular FormulaC29H38ClN3O
Molecular Weight480.10 g/mol
Exact Mass479.27
IUPAC Name(Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal
SMILESC=C(C)CCN(C)c1cc(C(CC)N2CCN(c3cccc(Cl)c3C)CC2)ccc1/C=C\C=O
InChIInChI=1S/C29H38ClN3O/c1-6-27(32-16-18-33(19-17-32)28-11-7-10-26(30)23(28)4)25-13-12-24(9-8-20-34)29(21-25)31(5)15-14-22(2)3/h7-13,20-21,27H,2,6,14-19H2,1,3-5H3/b9-8-
InChIKeyIGWNCJLHJGWXQZ-HJWRWDBZSA-N
XLogP6.54
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.10
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl-(4-methyl-3-methylidene-4-propan-2-ylheptyl)amino]phenyl]prop-2-enal
CID 129274310
[5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate
CID 129274309
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 113076702
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
1-(3-chloro-2-methylphenyl)-4-(1-pyridin-4-ylethyl)piperazine
CID 110452644
1-[(1R)-1-(2-chlorophenyl)propyl]piperazine
CID 92754288
3-chloro-N,2-dimethyl-N-propylaniline
CID 123602210
1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
CID 20649335
2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid
CID 62773833
1-(3-chloro-2-methylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
CID 91670020
[1-(3-chloro-2-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol
CID 117012409
1-(3-chloro-2-methylphenyl)-4-(4,5-dichloro-2-methylphenyl)sulfonylpiperazine
CID 91670016

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal?
The IUPAC name of (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal (CID 129274075) is (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal.
What is the SMILES notation for (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal?
The canonical SMILES for (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal is C=C(C)CCN(C)c1cc(C(CC)N2CCN(c3cccc(Cl)c3C)CC2)ccc1/C=C\C=O.
What is the InChIKey of (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal?
The InChIKey is IGWNCJLHJGWXQZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C29H38ClN3O/c1-6-27(32-16-18-33(19-17-32)28-11-7-10-26(30)23(28)4)25-13-12-24(9-8-20-34)29(21-25)31(5)15-14-22(2)3/h7-13,20-21,27H,2,6,14-19H2,1,3-5H3/b9-8-.
What are the key properties of (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal?
(Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal has a molecular weight of 480.10 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal is sourced from PubChem (CID 129274075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).