1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea

C16H25N3O — CID 107415057

IUPAC1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea
SMILESCC1CCC(CNC(=O)Nc2ccc(C(C)N)cc2)C1
InChIInChI=1S/C16H25N3O/c1-11-3-4-13(9-11)10-18-16(20)19-15-7-5-14(6-8-15)12(2)17/h5-8,11-13H,3-4,9-10,17H2,1-2H3,(H2,18,19,20)
InChIKeyBDWXZPKBHKVNKS-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.26
Rot. Bonds4

About 1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea

1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea (PubChem CID 107415057) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea
PubChem CID107415057
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea
SMILESCC1CCC(CNC(=O)Nc2ccc(C(C)N)cc2)C1
InChIInChI=1S/C16H25N3O/c1-11-3-4-13(9-11)10-18-16(20)19-15-7-5-14(6-8-15)12(2)17/h5-8,11-13H,3-4,9-10,17H2,1-2H3,(H2,18,19,20)
InChIKeyBDWXZPKBHKVNKS-UHFFFAOYSA-N
XLogP3.26
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297
1-[3-(1-hydroxyethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea
CID 107415055
1-[4-(1-aminoethyl)phenyl]-3-(2-cyclopentylethyl)urea
CID 61341143
2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414553
1-(cyclopropylmethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea
CID 61341452
1-(cyclohexylmethyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341492
3-chloro-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414471
1-[4-(1-aminoethyl)phenyl]-3-cyclobutylurea
CID 62414254
1-(cyclopropylmethyl)-3-(4-hydroxyphenyl)urea
CID 67194486
1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea
CID 79558826
2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-N-propylacetamide
CID 61340044
N-[4-(1-aminoethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 16794453

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea (CID 107415057) is 1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea is CC1CCC(CNC(=O)Nc2ccc(C(C)N)cc2)C1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea?
The InChIKey is BDWXZPKBHKVNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-11-3-4-13(9-11)10-18-16(20)19-15-7-5-14(6-8-15)12(2)17/h5-8,11-13H,3-4,9-10,17H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea?
1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea has a molecular weight of 275.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)phenyl]-3-[(3-methylcyclopentyl)methyl]urea is sourced from PubChem (CID 107415057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).