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

C14H21ClFN3O — CID 123198053

IUPAC1-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
SMILESC[C@@H](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)/t10-/m0/s1
InChIKeyCAARGKTXZUMCSW-JTQLQIEISA-N
MW301.79 g/mol
LogP2.75
Rot. Bonds6

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

1-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea (PubChem CID 123198053) has the molecular formula C14H21ClFN3O and a molecular weight of 301.79 g/mol. Its IUPAC name is 1-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
PubChem CID123198053
Molecular FormulaC14H21ClFN3O
Molecular Weight301.79 g/mol
Exact Mass301.14
IUPAC Name1-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
SMILESC[C@@H](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)/t10-/m0/s1
InChIKeyCAARGKTXZUMCSW-JTQLQIEISA-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

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Related Compounds

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N-benzyl-N'-cyclohexyl-N-methylurea
CID 306664
1-[(4-Chlorophenyl)methyl]-3-(2,2,2-trifluoroethyl)urea
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N~4~-(2-chloro-4-fluorobenzyl)-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 1-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea (CID 123198053) is 1-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 1-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea is C[C@@H](CCCN)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 1-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
The InChIKey is CAARGKTXZUMCSW-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of 1-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?
1-[(2S)-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-[(2S)-5-aminopentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 123198053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).