N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide

C29H38Cl2N2O3 — CID 11455413

IUPACN-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCN(C3CCCCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H38Cl2N2O3/c1-35-27-11-9-23(18-28(27)36-17-14-22-8-10-24(30)19-26(22)31)29(34)32-20-21-12-15-33(16-13-21)25-6-4-2-3-5-7-25/h8-11,18-19,21,25H,2-7,12-17,20H2,1H3,(H,32,34)
InChIKeyDEEGMNGYQUUMOX-UHFFFAOYSA-N
MW533.54 g/mol
LogP6.79
Rot. Bonds9

About N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide

N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (PubChem CID 11455413) has the molecular formula C29H38Cl2N2O3 and a molecular weight of 533.54 g/mol. Its IUPAC name is N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
PubChem CID11455413
Molecular FormulaC29H38Cl2N2O3
Molecular Weight533.54 g/mol
Exact Mass532.23
IUPAC NameN-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCC2CCN(C3CCCCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H38Cl2N2O3/c1-35-27-11-9-23(18-28(27)36-17-14-22-8-10-24(30)19-26(22)31)29(34)32-20-21-12-15-33(16-13-21)25-6-4-2-3-5-7-25/h8-11,18-19,21,25H,2-7,12-17,20H2,1H3,(H,32,34)
InChIKeyDEEGMNGYQUUMOX-UHFFFAOYSA-N
XLogP6.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 10162765
3-[2-(2,4-dichlorophenyl)ethoxy]-N-{[1-(2-hydroxypyridin-4-yl)piperidin-4-yl]methyl}-4-methoxybenzamide
CID 11214717
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}benzamide
CID 11465752
N-(2,4-dichlorobenzyl)-4-(4-(methylcarbamoyl)phenoxy)piperidine-1-carboxamide
CID 46225163
2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide
CID 134278801
2-Chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 674895
4-Chloro-N-(3,4-dimethoxyphenethyl)benzamide
CID 300901
(2S)-5-carbamimidamido-2-({3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl}formamido)-N,N-diethylpentanamide
CID 11353394
N-{[1-(4-chlorophenyl)piperidin-4-yl]methyl}-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11157065
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[3-(piperidin-1-yl)propyl]benzamide
CID 11213445
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 11214337
N-[(1-cyclohexylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11226153

Frequently Asked Questions

What is the IUPAC name of N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The IUPAC name of N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (CID 11455413) is N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.
What is the SMILES notation for N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The canonical SMILES for N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is COc1ccc(C(=O)NCC2CCN(C3CCCCCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The InChIKey is DEEGMNGYQUUMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N2O3/c1-35-27-11-9-23(18-28(27)36-17-14-22-8-10-24(30)19-26(22)31)29(34)32-20-21-12-15-33(16-13-21)25-6-4-2-3-5-7-25/h8-11,18-19,21,25H,2-7,12-17,20H2,1H3,(H,32,34).
What are the key properties of N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide has a molecular weight of 533.54 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cycloheptylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is sourced from PubChem (CID 11455413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).