1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea

C17H27N3O — CID 64732162

IUPAC1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea
SMILESCC1CC(C)CC(NC(=O)Nc2cccc(C(C)N)c2)C1
InChIInChI=1S/C17H27N3O/c1-11-7-12(2)9-16(8-11)20-17(21)19-15-6-4-5-14(10-15)13(3)18/h4-6,10-13,16H,7-9,18H2,1-3H3,(H2,19,20,21)
InChIKeyMVOIMQPLUKWGSI-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.65
Rot. Bonds3

About 1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea

1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea (PubChem CID 64732162) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea
PubChem CID64732162
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea
SMILESCC1CC(C)CC(NC(=O)Nc2cccc(C(C)N)c2)C1
InChIInChI=1S/C17H27N3O/c1-11-7-12(2)9-16(8-11)20-17(21)19-15-6-4-5-14(10-15)13(3)18/h4-6,10-13,16H,7-9,18H2,1-3H3,(H2,19,20,21)
InChIKeyMVOIMQPLUKWGSI-UHFFFAOYSA-N
XLogP3.65
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1-aminoethyl)phenyl]-3-cyclopentylurea
CID 61339811
1-[3-(aminomethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea
CID 64732542
1-[3-(1-aminoethyl)phenyl]-3-(2-methylcyclopentyl)urea
CID 63279777
1-[3-[1-(methylamino)ethyl]phenyl]-3-(3-methylcyclopentyl)urea
CID 114539731
N-[3-(1-aminoethyl)phenyl]cyclohexanecarboxamide
CID 16796065
N-[3-(1-aminoethyl)phenyl]cyclopentanecarboxamide
CID 16787772
1-[3-(1-aminoethyl)phenyl]-3-(2,3-dimethylphenyl)urea
CID 61342211
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
1-[3-(1-aminoethyl)phenyl]-3-(4-methylpentan-2-yl)urea
CID 61341307
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea
CID 27235182
N-[3-[1-[(3-methylcyclopentyl)amino]ethyl]phenyl]acetamide
CID 64500396
3-amino-2-methyl-N-(3-methylcyclobutyl)-3-phenylpropanamide;hydrochloride
CID 119790806

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea?
The IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea (CID 64732162) is 1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea.
What is the SMILES notation for 1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea?
The canonical SMILES for 1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea is CC1CC(C)CC(NC(=O)Nc2cccc(C(C)N)c2)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea?
The InChIKey is MVOIMQPLUKWGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-11-7-12(2)9-16(8-11)20-17(21)19-15-6-4-5-14(10-15)13(3)18/h4-6,10-13,16H,7-9,18H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea?
1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea has a molecular weight of 289.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea is sourced from PubChem (CID 64732162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).