3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide

C20H31N3O3 — CID 118769037

IUPAC3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide
SMILESCCCN(C(=O)Nc1ccccc1CCC(=O)NC)[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C20H31N3O3/c1-3-14-23(17-10-6-7-11-18(17)24)20(26)22-16-9-5-4-8-15(16)12-13-19(25)21-2/h4-5,8-9,17-18,24H,3,6-7,10-14H2,1-2H3,(H,21,25)(H,22,26)/t17-,18-/m1/s1
InChIKeyKDKDUEVRGVBWLD-QZTJIDSGSA-N
MW361.49 g/mol
LogP2.91
Rot. Bonds7

About 3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide

3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide (PubChem CID 118769037) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide
PubChem CID118769037
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide
SMILESCCCN(C(=O)Nc1ccccc1CCC(=O)NC)[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C20H31N3O3/c1-3-14-23(17-10-6-7-11-18(17)24)20(26)22-16-9-5-4-8-15(16)12-13-19(25)21-2/h4-5,8-9,17-18,24H,3,6-7,10-14H2,1-2H3,(H,21,25)(H,22,26)/t17-,18-/m1/s1
InChIKeyKDKDUEVRGVBWLD-QZTJIDSGSA-N
XLogP2.91
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-2-piperidin-1-ylpropanamide
CID 131924875
2-[2-[[cyclopropyl(ethyl)carbamoyl]amino]phenyl]acetic acid
CID 62534801
2-ethyl-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 131929311
1,1-diethyl-3-(2-propylphenyl)urea
CID 113233204
N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 131922083
N-methyl-4-(2-propylanilino)butanamide
CID 63891193
3-[2-(3-cyclopentylpropanoylamino)phenyl]propanoic acid
CID 107272399
3-methyl-N-[2-[3-(methylamino)-3-oxopropyl]phenyl]furan-2-carboxamide
CID 131924655
(2S)-2-(hydroxymethyl)-N-(2-propylphenyl)pyrrolidine-1-carboxamide
CID 111116843
3-[2-(cyclobutylcarbamoylamino)phenyl]propanoic acid
CID 107272559
N-[2-[3-(methylamino)-3-oxopropyl]phenyl]-2-(1,2,4-triazol-4-yl)benzamide
CID 131908970
N-methyl-2-[2-[[2-(2-methylcyclohexyl)oxyacetyl]amino]phenyl]acetamide
CID 56789258

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide?
The IUPAC name of 3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide (CID 118769037) is 3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide.
What is the SMILES notation for 3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide?
The canonical SMILES for 3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide is CCCN(C(=O)Nc1ccccc1CCC(=O)NC)[C@@H]1CCCC[C@H]1O.
What is the InChIKey of 3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide?
The InChIKey is KDKDUEVRGVBWLD-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-3-14-23(17-10-6-7-11-18(17)24)20(26)22-16-9-5-4-8-15(16)12-13-19(25)21-2/h4-5,8-9,17-18,24H,3,6-7,10-14H2,1-2H3,(H,21,25)(H,22,26)/t17-,18-/m1/s1.
What are the key properties of 3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide?
3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide has a molecular weight of 361.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[(1R,2R)-2-hydroxycyclohexyl]-propylcarbamoyl]amino]phenyl]-N-methylpropanamide is sourced from PubChem (CID 118769037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).