1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea

C17H21N3O — CID 36961565

IUPAC1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea
SMILESCCCCNC(=O)N[C@@H](c1ccccc1)c1ccccn1
InChIInChI=1S/C17H21N3O/c1-2-3-12-19-17(21)20-16(14-9-5-4-6-10-14)15-11-7-8-13-18-15/h4-11,13,16H,2-3,12H2,1H3,(H2,19,20,21)/t16-/m0/s1
InChIKeyFONJVVFBQNXSRR-INIZCTEOSA-N
MW283.38 g/mol
LogP3.27
Rot. Bonds6

About 1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea

1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea (PubChem CID 36961565) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea
PubChem CID36961565
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea
SMILESCCCCNC(=O)N[C@@H](c1ccccc1)c1ccccn1
InChIInChI=1S/C17H21N3O/c1-2-3-12-19-17(21)20-16(14-9-5-4-6-10-14)15-11-7-8-13-18-15/h4-11,13,16H,2-3,12H2,1H3,(H2,19,20,21)/t16-/m0/s1
InChIKeyFONJVVFBQNXSRR-INIZCTEOSA-N
XLogP3.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-methylphenyl)-pyridin-2-ylmethyl]carbamoylamino]butanoic acid
CID 122012499
1-[2-(2-methylphenyl)ethyl]-3-[(R)-phenyl(pyridin-2-yl)methyl]urea
CID 36524562
1-benzhydryl-3-octadecylurea
CID 142646590
1-[2-(2-fluorophenyl)ethyl]-3-[(S)-phenyl(pyridin-2-yl)methyl]urea
CID 36512687
1-[2-(2-methoxyphenyl)ethyl]-3-[(S)-phenyl(pyridin-2-yl)methyl]urea
CID 36512185
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[phenyl(pyridin-2-yl)methyl]urea
CID 110924300
1-[2-(3-fluorophenyl)ethyl]-3-[(R)-phenyl(pyridin-2-yl)methyl]urea
CID 36962476
1-[(2-methoxyphenyl)methyl]-3-[phenyl(pyridin-2-yl)methyl]urea
CID 46596546
2-[[(S)-phenyl(pyridin-2-yl)methyl]amino]-N-propylacetamide
CID 34156353
3-methylsulfanyl-N-[phenyl(pyridin-2-yl)methyl]propanamide
CID 43008393
3-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]butanamide
CID 36947465
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea?
The IUPAC name of 1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea (CID 36961565) is 1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea.
What is the SMILES notation for 1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea?
The canonical SMILES for 1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea is CCCCNC(=O)N[C@@H](c1ccccc1)c1ccccn1.
What is the InChIKey of 1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea?
The InChIKey is FONJVVFBQNXSRR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-3-12-19-17(21)20-16(14-9-5-4-6-10-14)15-11-7-8-13-18-15/h4-11,13,16H,2-3,12H2,1H3,(H2,19,20,21)/t16-/m0/s1.
What are the key properties of 1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea?
1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea has a molecular weight of 283.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea is sourced from PubChem (CID 36961565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).