1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea

C17H27N3O2 — CID 129378352

IUPAC1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea
SMILESCCN(C)c1cccc(NC(=O)N[C@H]2CCCC[C@H]2CO)c1
InChIInChI=1S/C17H27N3O2/c1-3-20(2)15-9-6-8-14(11-15)18-17(22)19-16-10-5-4-7-13(16)12-21/h6,8-9,11,13,16,21H,3-5,7,10,12H2,1-2H3,(H2,18,19,22)/t13-,16-/m0/s1
InChIKeySVESSXOBJYIHEG-BBRMVZONSA-N
MW305.42 g/mol
LogP2.82
Rot. Bonds5

About 1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea

1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea (PubChem CID 129378352) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea
PubChem CID129378352
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea
SMILESCCN(C)c1cccc(NC(=O)N[C@H]2CCCC[C@H]2CO)c1
InChIInChI=1S/C17H27N3O2/c1-3-20(2)15-9-6-8-14(11-15)18-17(22)19-16-10-5-4-7-13(16)12-21/h6,8-9,11,13,16,21H,3-5,7,10,12H2,1-2H3,(H2,18,19,22)/t13-,16-/m0/s1
InChIKeySVESSXOBJYIHEG-BBRMVZONSA-N
XLogP2.82
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 103709893
1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 96525273
1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 96525270
1-[3-[ethyl(methyl)amino]phenyl]-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111926234
1-[3-(aminomethyl)phenyl]-3-(2-ethylcyclohexyl)urea
CID 61468180
1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea
CID 111636920
1-(4-chlorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 103716143
(2S)-2-acetamido-2-cyclopentyl-N-[3-[ethyl(methyl)amino]phenyl]acetamide
CID 97099193
1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea
CID 98285792
N'-(3-fluorophenyl)-N-[2-(hydroxymethyl)cyclohexyl]oxamide
CID 111840919
1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111636925
1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111636109

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea?
The IUPAC name of 1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea (CID 129378352) is 1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea?
The canonical SMILES for 1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea is CCN(C)c1cccc(NC(=O)N[C@H]2CCCC[C@H]2CO)c1.
What is the InChIKey of 1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea?
The InChIKey is SVESSXOBJYIHEG-BBRMVZONSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-20(2)15-9-6-8-14(11-15)18-17(22)19-16-10-5-4-7-13(16)12-21/h6,8-9,11,13,16,21H,3-5,7,10,12H2,1-2H3,(H2,18,19,22)/t13-,16-/m0/s1.
What are the key properties of 1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea?
1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea has a molecular weight of 305.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea is sourced from PubChem (CID 129378352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).