1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea

C17H27N3O — CID 78877830

IUPAC1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea
SMILESCc1cc(NC(=O)NCCC2CCCC2)ccc1N(C)C
InChIInChI=1S/C17H27N3O/c1-13-12-15(8-9-16(13)20(2)3)19-17(21)18-11-10-14-6-4-5-7-14/h8-9,12,14H,4-7,10-11H2,1-3H3,(H2,18,19,21)
InChIKeyJYTSBDPWORFEBZ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.76
Rot. Bonds5

About 1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea

1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea (PubChem CID 78877830) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea.

Molecular Properties

Compound Name1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea
PubChem CID78877830
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea
SMILESCc1cc(NC(=O)NCCC2CCCC2)ccc1N(C)C
InChIInChI=1S/C17H27N3O/c1-13-12-15(8-9-16(13)20(2)3)19-17(21)18-11-10-14-6-4-5-7-14/h8-9,12,14H,4-7,10-11H2,1-3H3,(H2,18,19,21)
InChIKeyJYTSBDPWORFEBZ-UHFFFAOYSA-N
XLogP3.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)-3-methylphenyl]-3-(2-hydroxyethyl)urea
CID 110894213
1-[4-(dimethylamino)-3-methylphenyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111473697
1-(2-cyclohexylethyl)-3-(2,4,6-trimethylphenyl)urea
CID 108888511
1-[4-(1-aminoethyl)phenyl]-3-(2-cyclopentylethyl)urea
CID 61341143
1-cyclopentyl-3-[3-(dimethylamino)-4-methylphenyl]urea
CID 116656999
3-amino-N-(2-cyclopentylethyl)-4-(dimethylamino)benzamide
CID 61102345
1-[3-(aminomethyl)phenyl]-3-(2-cyclohexylethyl)urea
CID 60916116
1-(3,4-dimethylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472619
N-cyclohexyl-2-(dimethylamino)-5-[(3,4-dimethylphenyl)carbamoylamino]benzamide
CID 5214201
1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893386
1-(2-cyclohexylethyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 6460835
1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108888595

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea?
The IUPAC name of 1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea (CID 78877830) is 1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea.
What is the SMILES notation for 1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea?
The canonical SMILES for 1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea is Cc1cc(NC(=O)NCCC2CCCC2)ccc1N(C)C.
What is the InChIKey of 1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea?
The InChIKey is JYTSBDPWORFEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13-12-15(8-9-16(13)20(2)3)19-17(21)18-11-10-14-6-4-5-7-14/h8-9,12,14H,4-7,10-11H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea?
1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea has a molecular weight of 289.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylethyl)-3-[4-(dimethylamino)-3-methylphenyl]urea is sourced from PubChem (CID 78877830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).