N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide

C31H45ClN4O2 — CID 24740653

IUPACN-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
InChIInChI=1S/C31H45ClN4O2/c1-22(2)19-28(33-30(37)13-14-34(5)6)27-20-23(3)7-12-29(27)35-15-17-36(18-16-35)31(38)24(4)21-25-8-10-26(32)11-9-25/h7-12,20,22,24,28H,13-19,21H2,1-6H3,(H,33,37)/t24-,28+/m1/s1
InChIKeyWVDXXZITSATFRU-YWEHKCAJSA-N
MW541.18 g/mol
LogP5.33
Rot. Bonds11

About N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide

N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide (PubChem CID 24740653) has the molecular formula C31H45ClN4O2 and a molecular weight of 541.18 g/mol. Its IUPAC name is N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide
PubChem CID24740653
Molecular FormulaC31H45ClN4O2
Molecular Weight541.18 g/mol
Exact Mass540.32
IUPAC NameN-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
InChIInChI=1S/C31H45ClN4O2/c1-22(2)19-28(33-30(37)13-14-34(5)6)27-20-23(3)7-12-29(27)35-15-17-36(18-16-35)31(38)24(4)21-25-8-10-26(32)11-9-25/h7-12,20,22,24,28H,13-19,21H2,1-6H3,(H,33,37)/t24-,28+/m1/s1
InChIKeyWVDXXZITSATFRU-YWEHKCAJSA-N
XLogP5.33
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide (CID 24740653) is N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide is Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1.
What is the InChIKey of N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide?
The InChIKey is WVDXXZITSATFRU-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H45ClN4O2/c1-22(2)19-28(33-30(37)13-14-34(5)6)27-20-23(3)7-12-29(27)35-15-17-36(18-16-35)31(38)24(4)21-25-8-10-26(32)11-9-25/h7-12,20,22,24,28H,13-19,21H2,1-6H3,(H,33,37)/t24-,28+/m1/s1.
What are the key properties of N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide?
N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide has a molecular weight of 541.18 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[4-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 24740653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).