N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide

C29H39ClN2O6 — CID 42705758

IUPACN-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CN(CC2CCN(C(=O)C(C)(C)CCl)CC2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C29H39ClN2O6/c1-29(2,19-30)28(34)31-13-11-21(12-14-31)18-32(17-20-7-9-23(35-3)10-8-20)27(33)22-15-24(36-4)26(38-6)25(16-22)37-5/h7-10,15-16,21H,11-14,17-19H2,1-6H3
InChIKeyAXNQSRYLDOMASJ-UHFFFAOYSA-N
MW547.09 g/mol
LogP4.87
Rot. Bonds11

About N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide

N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 42705758) has the molecular formula C29H39ClN2O6 and a molecular weight of 547.09 g/mol. Its IUPAC name is N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide
PubChem CID42705758
Molecular FormulaC29H39ClN2O6
Molecular Weight547.09 g/mol
Exact Mass546.25
IUPAC NameN-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CN(CC2CCN(C(=O)C(C)(C)CCl)CC2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C29H39ClN2O6/c1-29(2,19-30)28(34)31-13-11-21(12-14-31)18-32(17-20-7-9-23(35-3)10-8-20)27(33)22-15-24(36-4)26(38-6)25(16-22)37-5/h7-10,15-16,21H,11-14,17-19H2,1-6H3
InChIKeyAXNQSRYLDOMASJ-UHFFFAOYSA-N
XLogP4.87
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.09
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 108559556
N-(cyclopropylmethyl)-3,4,5-trimethoxy-N-propylbenzamide
CID 78785886
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
N-[(4-chlorophenyl)methyl]-3,4,5-trimethoxy-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42708491
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110287953
4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122020500
N-[[4-chloro-3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-3,4-dimethoxybenzamide
CID 134369592
(3S)-3-(2,2-dimethylpropyl)-N-[(4-methoxyphenyl)methyl]-N-methylpyrrolidine-1-carboxamide
CID 164956664
N-[(4-methoxyphenyl)methyl]-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-4-carboxamide
CID 99940692
N-[(4-chlorophenyl)methyl]-2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetamide
CID 46295103
N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 42705612
3,4,5-trimethoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779334

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide (CID 42705758) is N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CN(CC2CCN(C(=O)C(C)(C)CCl)CC2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide?
The InChIKey is AXNQSRYLDOMASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN2O6/c1-29(2,19-30)28(34)31-13-11-21(12-14-31)18-32(17-20-7-9-23(35-3)10-8-20)27(33)22-15-24(36-4)26(38-6)25(16-22)37-5/h7-10,15-16,21H,11-14,17-19H2,1-6H3.
What are the key properties of N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide?
N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 547.09 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3,4,5-trimethoxy-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 42705758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).