2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide

C31H38N4O3 — CID 4691013

IUPAC2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cc(NC(=O)Nc2c(C)cccc2C)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C31H38N4O3/c1-22-8-7-9-23(2)29(22)34-31(37)33-26-12-13-28(27(21-26)30(36)32-16-19-38-3)35-17-14-25(15-18-35)20-24-10-5-4-6-11-24/h4-13,21,25H,14-20H2,1-3H3,(H,32,36)(H2,33,34,37)
InChIKeyMQHLBLNGQXIKCC-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.78
Rot. Bonds9

About 2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide (PubChem CID 4691013) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide
PubChem CID4691013
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cc(NC(=O)Nc2c(C)cccc2C)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C31H38N4O3/c1-22-8-7-9-23(2)29(22)34-31(37)33-26-12-13-28(27(21-26)30(36)32-16-19-38-3)35-17-14-25(15-18-35)20-24-10-5-4-6-11-24/h4-13,21,25H,14-20H2,1-3H3,(H,32,36)(H2,33,34,37)
InChIKeyMQHLBLNGQXIKCC-UHFFFAOYSA-N
XLogP5.78
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064270
5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)benzamide
CID 3987638
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)-5-[(2-methoxyphenyl)carbamoylamino]benzamide
CID 3893161
2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
CID 42659015
N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]furan-2-carboxamide
CID 4042183
N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 4304484
5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
CID 3250365
2-(4-benzylpiperidin-1-yl)-5-[(3-ethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064282
5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)benzamide
CID 42757285
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3605278
5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3883990
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(2-phenylacetyl)amino]benzamide
CID 4261431

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide (CID 4691013) is 2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cc(NC(=O)Nc2c(C)cccc2C)ccc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide?
The InChIKey is MQHLBLNGQXIKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-22-8-7-9-23(2)29(22)34-31(37)33-26-12-13-28(27(21-26)30(36)32-16-19-38-3)35-17-14-25(15-18-35)20-24-10-5-4-6-11-24/h4-13,21,25H,14-20H2,1-3H3,(H,32,36)(H2,33,34,37).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide?
2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide has a molecular weight of 514.67 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 4691013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).