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

C25H35N3O — CID 10318441

IUPAC1-[[1-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2N)CCCC1
InChIInChI=1S/C25H35N3O/c1-17(2)19-10-9-11-20(18(3)4)23(19)28-24(29)27-16-25(14-7-8-15-25)21-12-5-6-13-22(21)26/h5-6,9-13,17-18H,7-8,14-16,26H2,1-4H3,(H2,27,28,29)
InChIKeyIFESUOVPWVYTDW-UHFFFAOYSA-N
MW393.58 g/mol
LogP6.15
Rot. Bonds6

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

1-[[1-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10318441) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-[[1-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10318441
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name1-[[1-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2N)CCCC1
InChIInChI=1S/C25H35N3O/c1-17(2)19-10-9-11-20(18(3)4)23(19)28-24(29)27-16-25(14-7-8-15-25)21-12-5-6-13-22(21)26/h5-6,9-13,17-18H,7-8,14-16,26H2,1-4H3,(H2,27,28,29)
InChIKeyIFESUOVPWVYTDW-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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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[[1-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10318441) is 1-[[1-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[[1-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[[1-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2N)CCCC1.
What is the InChIKey of 1-[[1-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is IFESUOVPWVYTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-17(2)19-10-9-11-20(18(3)4)23(19)28-24(29)27-16-25(14-7-8-15-25)21-12-5-6-13-22(21)26/h5-6,9-13,17-18H,7-8,14-16,26H2,1-4H3,(H2,27,28,29).
What are the key properties of 1-[[1-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[[1-(2-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-(2-aminophenyl)cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10318441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).