N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide

C39H51ClN4O5 — CID 20703645

IUPACN-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
SMILESCCN1CCN(C(=O)C2(c3ccccc3)CCN(CCC(CN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C39H51ClN4O5/c1-6-42-22-24-44(25-23-42)38(46)39(32-10-8-7-9-11-32)17-20-43(21-18-39)19-16-30(29-12-14-33(40)15-13-29)28-41(2)37(45)31-26-34(47-3)36(49-5)35(27-31)48-4/h7-15,26-27,30H,6,16-25,28H2,1-5H3
InChIKeyWVPAWCIGVIATFX-UHFFFAOYSA-N
MW691.31 g/mol
LogP5.81
Rot. Bonds13

About N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide

N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 20703645) has the molecular formula C39H51ClN4O5 and a molecular weight of 691.31 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
PubChem CID20703645
Molecular FormulaC39H51ClN4O5
Molecular Weight691.31 g/mol
Exact Mass690.35
IUPAC NameN-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
SMILESCCN1CCN(C(=O)C2(c3ccccc3)CCN(CCC(CN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C39H51ClN4O5/c1-6-42-22-24-44(25-23-42)38(46)39(32-10-8-7-9-11-32)17-20-43(21-18-39)19-16-30(29-12-14-33(40)15-13-29)28-41(2)37(45)31-26-34(47-3)36(49-5)35(27-31)48-4/h7-15,26-27,30H,6,16-25,28H2,1-5H3
InChIKeyWVPAWCIGVIATFX-UHFFFAOYSA-N
XLogP5.81
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.31
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
CID 59973384
N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
CID 20703639
N-[2-(4-chlorophenyl)-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 10602172
N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223826
N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223811
1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 67647600
N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223669
3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide
CID 21223756
3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]benzamide
CID 54199111
N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223654
N-methyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 100788749
2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid
CID 67635838

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 20703645) is N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is CCN1CCN(C(=O)C2(c3ccccc3)CCN(CCC(CN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?
The InChIKey is WVPAWCIGVIATFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51ClN4O5/c1-6-42-22-24-44(25-23-42)38(46)39(32-10-8-7-9-11-32)17-20-43(21-18-39)19-16-30(29-12-14-33(40)15-13-29)28-41(2)37(45)31-26-34(47-3)36(49-5)35(27-31)48-4/h7-15,26-27,30H,6,16-25,28H2,1-5H3.
What are the key properties of N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?
N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 691.31 g/mol, XLogP of 5.81, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 20703645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).