1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea

C14H21ClFN3O — CID 90745091

IUPAC1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
SMILESCC(CCCN)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C14H21ClFN3O/c1-10(5-4-8-17)19(2)14(20)18-9-11-6-3-7-12(16)13(11)15/h3,6-7,10H,4-5,8-9,17H2,1-2H3,(H,18,20)
InChIKeyCAARGKTXZUMCSW-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.75
Rot. Bonds6

About 1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea

1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea (PubChem CID 90745091) has the molecular formula C14H21ClFN3O and a molecular weight of 301.79 g/mol. Its IUPAC name is 1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
PubChem CID90745091
Molecular FormulaC14H21ClFN3O
Molecular Weight301.79 g/mol
Exact Mass301.14
IUPAC Name1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
SMILESCC(CCCN)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C14H21ClFN3O/c1-10(5-4-8-17)19(2)14(20)18-9-11-6-3-7-12(16)13(11)15/h3,6-7,10H,4-5,8-9,17H2,1-2H3,(H,18,20)
InChIKeyCAARGKTXZUMCSW-UHFFFAOYSA-N
XLogP2.75
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 68907
CID 68907
CID 623497
CID 623497
CID 11709249
CID 11709249
CID 306771
CID 306771
CID 1484506
CID 1484506
CID 67797498
CID 67797498
CID 1484508
CID 1484508
CID 11623560
CID 11623560
CID 44177478
CID 44177478
CID 306664
CID 306664
CID 822893
CID 822893
CID 3242928
CID 3242928

Frequently Asked Questions

What is the IUPAC name of 1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea (CID 90745091) is 1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea is CC(CCCN)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
The InChIKey is CAARGKTXZUMCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3O/c1-10(5-4-8-17)19(2)14(20)18-9-11-6-3-7-12(16)13(11)15/h3,6-7,10H,4-5,8-9,17H2,1-2H3,(H,18,20).
What are the key properties of 1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea has a molecular weight of 301.79 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminopentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 90745091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).