1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea

C14H21N3O — CID 114547631

IUPAC1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea
SMILESCC1(C)CCC(NC(=O)Nc2ccc(N)cc2)C1
InChIInChI=1S/C14H21N3O/c1-14(2)8-7-12(9-14)17-13(18)16-11-5-3-10(15)4-6-11/h3-6,12H,7-9,15H2,1-2H3,(H2,16,17,18)
InChIKeyRFUUEJKTZFHHBR-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.97
Rot. Bonds2

About 1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea

1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea (PubChem CID 114547631) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea
PubChem CID114547631
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea
SMILESCC1(C)CCC(NC(=O)Nc2ccc(N)cc2)C1
InChIInChI=1S/C14H21N3O/c1-14(2)8-7-12(9-14)17-13(18)16-11-5-3-10(15)4-6-11/h3-6,12H,7-9,15H2,1-2H3,(H2,16,17,18)
InChIKeyRFUUEJKTZFHHBR-UHFFFAOYSA-N
XLogP2.97
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Siduron
CID 16116
Urea, N-(1-methylethyl)-N'-phenyl-
CID 29852
1-Methyl-3-phenylurea
CID 13880
N-Cyclopentyl-N'-phenylurea
CID 25740
1-Cyclohexyl-3-(P-tolyl)urea
CID 280350
N-Cyclohexyl-N'-(4-(dimethylamino)phenyl)urea
CID 844453
N-Cyclohexyl-N'-phenylurea
CID 13451
1-Ethyl-3-phenylurea
CID 12115
N,N-Diethyl-N'-phenylurea
CID 13906
1-Benzyl-1-methyl-3-phenylurea
CID 306455
N-(Cyclohexylmethyl)-N'-phenylurea
CID 4557394
1-Cyclohexyl-1-methyl-3-phenylurea
CID 2813892

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea (CID 114547631) is 1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea is CC1(C)CCC(NC(=O)Nc2ccc(N)cc2)C1.
What is the InChIKey of 1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea?
The InChIKey is RFUUEJKTZFHHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-14(2)8-7-12(9-14)17-13(18)16-11-5-3-10(15)4-6-11/h3-6,12H,7-9,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea?
1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea has a molecular weight of 247.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(3,3-dimethylcyclopentyl)urea is sourced from PubChem (CID 114547631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).