N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide

C28H37Cl2N5O2 — CID 154147921

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide
SMILESCOc1cc(C(=O)NCCc2ccc(Cl)cc2Cl)ccc1NC(=CC1CCCCN1)N1CCN[C@@H](C)C1
InChIInChI=1S/C28H37Cl2N5O2/c1-19-18-35(14-13-31-19)27(17-23-5-3-4-11-32-23)34-25-9-7-21(15-26(25)37-2)28(36)33-12-10-20-6-8-22(29)16-24(20)30/h6-9,15-17,19,23,31-32,34H,3-5,10-14,18H2,1-2H3,(H,33,36)/t19-,23?/m0/s1
InChIKeyWVQCRMBPVMMYDY-HSTJUUNISA-N
MW546.54 g/mol
LogP4.66
Rot. Bonds9

About N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide

N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide (PubChem CID 154147921) has the molecular formula C28H37Cl2N5O2 and a molecular weight of 546.54 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide
PubChem CID154147921
Molecular FormulaC28H37Cl2N5O2
Molecular Weight546.54 g/mol
Exact Mass545.23
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide
SMILESCOc1cc(C(=O)NCCc2ccc(Cl)cc2Cl)ccc1NC(=CC1CCCCN1)N1CCN[C@@H](C)C1
InChIInChI=1S/C28H37Cl2N5O2/c1-19-18-35(14-13-31-19)27(17-23-5-3-4-11-32-23)34-25-9-7-21(15-26(25)37-2)28(36)33-12-10-20-6-8-22(29)16-24(20)30/h6-9,15-17,19,23,31-32,34H,3-5,10-14,18H2,1-2H3,(H,33,36)/t19-,23?/m0/s1
InChIKeyWVQCRMBPVMMYDY-HSTJUUNISA-N
XLogP4.66
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide
CID 152769274
4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 152769279
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide
CID 11455660
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide
CID 152769276
4-[[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzoyl]amino]piperidine-1-carboxylic acid
CID 22052375
5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide
CID 174486191
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-(3-piperidin-1-ylpropyl)benzamide
CID 11213445
N-[2-(2,4-dichlorophenyl)ethyl]-N'-(2,4-dimethoxyphenyl)oxamide
CID 108986644
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 58708246
N-[2-(2,4-dichlorophenyl)ethyl]-3-[(2,5-dichlorophenyl)sulfamoyl]-4-methoxybenzamide
CID 2110113
N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpiperidine-2-carboxamide
CID 107067147
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-(3-oxo-1-piperidin-4-yl-3-pyrrolidin-1-ylpropyl)benzamide
CID 22052444

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide (CID 154147921) is N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide is COc1cc(C(=O)NCCc2ccc(Cl)cc2Cl)ccc1NC(=CC1CCCCN1)N1CCN[C@@H](C)C1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide?
The InChIKey is WVQCRMBPVMMYDY-HSTJUUNISA-N. The full InChI is InChI=1S/C28H37Cl2N5O2/c1-19-18-35(14-13-31-19)27(17-23-5-3-4-11-32-23)34-25-9-7-21(15-26(25)37-2)28(36)33-12-10-20-6-8-22(29)16-24(20)30/h6-9,15-17,19,23,31-32,34H,3-5,10-14,18H2,1-2H3,(H,33,36)/t19-,23?/m0/s1.
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide?
N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide has a molecular weight of 546.54 g/mol, XLogP of 4.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide is sourced from PubChem (CID 154147921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).