N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride

C25H35Cl4N3O — CID 22257752

IUPACN-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride
SMILESCc1ccc(C(=O)NC(CN2CCN(Cc3ccc(Cl)c(Cl)c3)C(C)C2)C(C)C)cc1.Cl.Cl
InChIInChI=1S/C25H33Cl2N3O.2ClH/c1-17(2)24(28-25(31)21-8-5-18(3)6-9-21)16-29-11-12-30(19(4)14-29)15-20-7-10-22(26)23(27)13-20;;/h5-10,13,17,19,24H,11-12,14-16H2,1-4H3,(H,28,31);2*1H
InChIKeyUPLYVBKOEUJUCB-UHFFFAOYSA-N
MW535.39 g/mol
LogP6.11
Rot. Bonds7

About N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride

N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride (PubChem CID 22257752) has the molecular formula C25H35Cl4N3O and a molecular weight of 535.39 g/mol. Its IUPAC name is N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride
PubChem CID22257752
Molecular FormulaC25H35Cl4N3O
Molecular Weight535.39 g/mol
Exact Mass533.15
IUPAC NameN-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride
SMILESCc1ccc(C(=O)NC(CN2CCN(Cc3ccc(Cl)c(Cl)c3)C(C)C2)C(C)C)cc1.Cl.Cl
InChIInChI=1S/C25H33Cl2N3O.2ClH/c1-17(2)24(28-25(31)21-8-5-18(3)6-9-21)16-29-11-12-30(19(4)14-29)15-20-7-10-22(26)23(27)13-20;;/h5-10,13,17,19,24H,11-12,14-16H2,1-4H3,(H,28,31);2*1H
InChIKeyUPLYVBKOEUJUCB-UHFFFAOYSA-N
XLogP6.11
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 18326378
N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide
CID 59039090
4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 22257719
4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide
CID 70212404
4-[3-(3,4-dichlorophenyl)-2-methylpropyl]-N-(3-methylbutan-2-yl)benzamide
CID 59121250
1-[(3,4-dichlorophenyl)methyl]-N'-(4-methylbenzoyl)piperidine-4-carbohydrazide
CID 1485113
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1-(4-methylphenyl)piperazine
CID 22199604
4-[[(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118374041
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(4-methoxyphenoxy)benzamide;dihydrochloride
CID 71682619
N-hydroxy-4-[[(2R)-4-[(4-imidazol-1-ylphenyl)methyl]-2-methylpiperazin-1-yl]methyl]benzamide
CID 135269671
N-[(2R)-3-methylbutan-2-yl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 100568254
N-(3-methylbutan-2-yl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 133249994

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride?
The IUPAC name of N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride (CID 22257752) is N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride.
What is the SMILES notation for N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride?
The canonical SMILES for N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride is Cc1ccc(C(=O)NC(CN2CCN(Cc3ccc(Cl)c(Cl)c3)C(C)C2)C(C)C)cc1.Cl.Cl.
What is the InChIKey of N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride?
The InChIKey is UPLYVBKOEUJUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O.2ClH/c1-17(2)24(28-25(31)21-8-5-18(3)6-9-21)16-29-11-12-30(19(4)14-29)15-20-7-10-22(26)23(27)13-20;;/h5-10,13,17,19,24H,11-12,14-16H2,1-4H3,(H,28,31);2*1H.
What are the key properties of N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride?
N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride has a molecular weight of 535.39 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride is sourced from PubChem (CID 22257752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).