2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide

C24H31N3O3 — CID 155984604

IUPAC2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide
SMILESCC(=O)NCC(=O)N(C)[C@@H]1CCC[C@@H](Nc2ccccc2Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C24H31N3O3/c1-17(28)25-16-23(29)27(2)22-14-8-13-21(24(22)30)26-20-12-7-6-11-19(20)15-18-9-4-3-5-10-18/h3-7,9-12,21-22,24,26,30H,8,13-16H2,1-2H3,(H,25,28)/t21-,22-,24+/m1/s1
InChIKeyXWNOAWDYHLOSJV-AKFKNWHVSA-N
MW409.53 g/mol
LogP2.57
Rot. Bonds7

About 2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide

2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide (PubChem CID 155984604) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide
PubChem CID155984604
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide
SMILESCC(=O)NCC(=O)N(C)[C@@H]1CCC[C@@H](Nc2ccccc2Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C24H31N3O3/c1-17(28)25-16-23(29)27(2)22-14-8-13-21(24(22)30)26-20-12-7-6-11-19(20)15-18-9-4-3-5-10-18/h3-7,9-12,21-22,24,26,30H,8,13-16H2,1-2H3,(H,25,28)/t21-,22-,24+/m1/s1
InChIKeyXWNOAWDYHLOSJV-AKFKNWHVSA-N
XLogP2.57
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-(2-benzylanilino)cyclopentan-1-ol
CID 102732984
trans-(1R,2R)-2-(2-benzylanilino)cyclohexan-1-ol
CID 102730921
N-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-2-phenylacetamide
CID 47128707
2-acetamido-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]acetamide
CID 96519739
trans-(1S,2S)-2-(2-ethylanilino)cyclohexan-1-ol
CID 102730945
3-[acetyl(cyclopentyl)amino]-N-benzylpropanamide
CID 113116330
N-[2-[benzyl(methyl)amino]-2-oxoethyl]cyclopropanecarboxamide
CID 47173784
2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid
CID 66567293
2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid
CID 96554081
2-(2-benzylanilino)-N-(1-cyanocyclopentyl)acetamide
CID 33163851
(Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine
CID 70590961
2-(2-benzylanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42919595

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide?
The IUPAC name of 2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide (CID 155984604) is 2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide.
What is the SMILES notation for 2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide?
The canonical SMILES for 2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide is CC(=O)NCC(=O)N(C)[C@@H]1CCC[C@@H](Nc2ccccc2Cc2ccccc2)[C@@H]1O.
What is the InChIKey of 2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide?
The InChIKey is XWNOAWDYHLOSJV-AKFKNWHVSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17(28)25-16-23(29)27(2)22-14-8-13-21(24(22)30)26-20-12-7-6-11-19(20)15-18-9-4-3-5-10-18/h3-7,9-12,21-22,24,26,30H,8,13-16H2,1-2H3,(H,25,28)/t21-,22-,24+/m1/s1.
What are the key properties of 2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide?
2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide has a molecular weight of 409.53 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(1R,2S,3R)-3-(2-benzylanilino)-2-hydroxycyclohexyl]-N-methylacetamide is sourced from PubChem (CID 155984604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).