1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea

C18H23N3O — CID 36520752

IUPAC1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea
SMILESC[C@H](NC(=O)NCCCCc1ccccc1)c1ccccn1
InChIInChI=1S/C18H23N3O/c1-15(17-12-6-8-13-19-17)21-18(22)20-14-7-5-11-16-9-3-2-4-10-16/h2-4,6,8-10,12-13,15H,5,7,11,14H2,1H3,(H2,20,21,22)/t15-/m0/s1
InChIKeyWHMMEMYSEISUFT-HNNXBMFYSA-N
MW297.40 g/mol
LogP3.46
Rot. Bonds7

About 1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea

1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea (PubChem CID 36520752) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea.

Molecular Properties

Compound Name1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea
PubChem CID36520752
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea
SMILESC[C@H](NC(=O)NCCCCc1ccccc1)c1ccccn1
InChIInChI=1S/C18H23N3O/c1-15(17-12-6-8-13-19-17)21-18(22)20-14-7-5-11-16-9-3-2-4-10-16/h2-4,6,8-10,12-13,15H,5,7,11,14H2,1H3,(H2,20,21,22)/t15-/m0/s1
InChIKeyWHMMEMYSEISUFT-HNNXBMFYSA-N
XLogP3.46
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.46
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

1-[2-(3-fluorophenyl)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 36962482
N,N-dimethyl-3-[2-(1-pyridin-2-ylethylcarbamoylamino)ethyl]benzamide
CID 71990686
(2S)-2-hydroxy-3-(1-pyridin-2-ylethylcarbamoylamino)propanoic acid
CID 107838423
N-[(2S)-butan-2-yl]-3-[[(1S)-1-pyridin-2-ylethyl]carbamoylamino]propanamide
CID 94656519
3-[(1-pyridin-2-ylethylcarbamoylamino)methyl]pentanoic acid
CID 81069764
1-[1-(2-bromophenyl)ethyl]-3-(3-phenylpropyl)urea
CID 74636274
1-butan-2-yl-3-(1-pyridin-2-ylethyl)urea
CID 75415056
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 33431185
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(1-pyridin-2-ylethyl)urea
CID 48636675
2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 61198086
1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea
CID 36961565
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea?
The IUPAC name of 1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea (CID 36520752) is 1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea.
What is the SMILES notation for 1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea?
The canonical SMILES for 1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea is C[C@H](NC(=O)NCCCCc1ccccc1)c1ccccn1.
What is the InChIKey of 1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea?
The InChIKey is WHMMEMYSEISUFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-15(17-12-6-8-13-19-17)21-18(22)20-14-7-5-11-16-9-3-2-4-10-16/h2-4,6,8-10,12-13,15H,5,7,11,14H2,1H3,(H2,20,21,22)/t15-/m0/s1.
What are the key properties of 1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea?
1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea has a molecular weight of 297.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea is sourced from PubChem (CID 36520752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).