3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide

C31H42N2O2 — CID 170027070

IUPAC3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
SMILESCc1cccc(C(=O)NC2CCC(C[C@@H]3CCC(NC(=O)c4cccc(C)c4)[C@H](C)C3)CC2C)c1
InChIInChI=1S/C31H42N2O2/c1-20-7-5-9-26(15-20)30(34)32-28-13-11-24(17-22(28)3)19-25-12-14-29(23(4)18-25)33-31(35)27-10-6-8-21(2)16-27/h5-10,15-16,22-25,28-29H,11-14,17-19H2,1-4H3,(H,32,34)(H,33,35)/t22-,23?,24-,25?,28?,29?/m1/s1
InChIKeyAYTLEPVUVQCBTC-ZVQLTPCFSA-N
MW474.69 g/mol
LogP6.46
Rot. Bonds6

About 3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide

3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide (PubChem CID 170027070) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
PubChem CID170027070
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Name3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
SMILESCc1cccc(C(=O)NC2CCC(C[C@@H]3CCC(NC(=O)c4cccc(C)c4)[C@H](C)C3)CC2C)c1
InChIInChI=1S/C31H42N2O2/c1-20-7-5-9-26(15-20)30(34)32-28-13-11-24(17-22(28)3)19-25-12-14-29(23(4)18-25)33-31(35)27-10-6-8-21(2)16-27/h5-10,15-16,22-25,28-29H,11-14,17-19H2,1-4H3,(H,32,34)(H,33,35)/t22-,23?,24-,25?,28?,29?/m1/s1
InChIKeyAYTLEPVUVQCBTC-ZVQLTPCFSA-N
XLogP6.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide with MolForge

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Related Compounds

3-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 848103
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
2-[(3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64812501
3-methyl-N-(3-methylcyclopentyl)benzamide
CID 114550136
3-(chloromethyl)-N-(2,4-dimethylcyclohexyl)benzamide
CID 63995699
3-methyl-N-[(2S,3S)-2-methylpiperidin-3-yl]benzamide
CID 124515685
N-[(1S,2R,4S)-4-[[(1R,3R,4R)-4-acetamido-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]acetamide
CID 129426674
N-cyclooctyl-3-methylbenzamide
CID 966011
3-amino-N-(2-methylcyclopropyl)benzamide
CID 62399086
3-methyl-N-piperidin-1-ium-4-ylbenzamide
CID 7412122
N-(4-bromocyclohexyl)-3-methylbenzamide
CID 114309120
N-[(4-bromocyclohexyl)methyl]-3-methylbenzamide
CID 106134528

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide?
The IUPAC name of 3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide (CID 170027070) is 3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide is Cc1cccc(C(=O)NC2CCC(C[C@@H]3CCC(NC(=O)c4cccc(C)c4)[C@H](C)C3)CC2C)c1.
What is the InChIKey of 3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide?
The InChIKey is AYTLEPVUVQCBTC-ZVQLTPCFSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-20-7-5-9-26(15-20)30(34)32-28-13-11-24(17-22(28)3)19-25-12-14-29(23(4)18-25)33-31(35)27-10-6-8-21(2)16-27/h5-10,15-16,22-25,28-29H,11-14,17-19H2,1-4H3,(H,32,34)(H,33,35)/t22-,23?,24-,25?,28?,29?/m1/s1.
What are the key properties of 3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide?
3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide has a molecular weight of 474.69 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 170027070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).