1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C25H35N3O — CID 10046111

IUPAC1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N)cc2)CCCC1
InChIInChI=1S/C25H35N3O/c1-17(2)21-8-7-9-22(18(3)4)23(21)28-24(29)27-16-25(14-5-6-15-25)19-10-12-20(26)13-11-19/h7-13,17-18H,5-6,14-16,26H2,1-4H3,(H2,27,28,29)
InChIKeyLPATYTQUGBMLKS-UHFFFAOYSA-N
MW393.58 g/mol
LogP6.15
Rot. Bonds6

About 1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10046111) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10046111
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N)cc2)CCCC1
InChIInChI=1S/C25H35N3O/c1-17(2)21-8-7-9-22(18(3)4)23(21)28-24(29)27-16-25(14-5-6-15-25)19-10-12-20(26)13-11-19/h7-13,17-18H,5-6,14-16,26H2,1-4H3,(H2,27,28,29)
InChIKeyLPATYTQUGBMLKS-UHFFFAOYSA-N
XLogP6.15
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Isoproturon
CID 36679
Daimuron
CID 39238
Atglistatin
CID 71699712
N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(4-(dimethylamino)phenyl)cyclopentyl)methyl)urea hydrochloride
CID 131678
Monodesmethylisoproturon
CID 182167
1-Cyclohexyl-3-(P-tolyl)urea
CID 280350
Urea, N,N''-(methylenedi-4,1-phenylene)bis[N',N'-dimethyl-
CID 305607
Nevanimibe
CID 131679
N-Octyl-N'-(4-((4-(((octylamino)carbonyl)amino)phenyl)methyl)phenyl)urea
CID 14299396
N-(4'-isopropyl-4-biphenylyl)urea
CID 11630239
N-(4'-t-butyl-4-biphenylyl)urea
CID 11659042
1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 46831055

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10046111) is 1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N)cc2)CCCC1.
What is the InChIKey of 1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is LPATYTQUGBMLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-17(2)21-8-7-9-22(18(3)4)23(21)28-24(29)27-16-25(14-5-6-15-25)19-10-12-20(26)13-11-19/h7-13,17-18H,5-6,14-16,26H2,1-4H3,(H2,27,28,29).
What are the key properties of 1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 393.58 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10046111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).