1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea

C21H22N4O — CID 121165553

IUPAC1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCCCc1ccccc1)NCc1ccnc(-c2ccncc2)c1
InChIInChI=1S/C21H22N4O/c26-21(24-11-4-7-17-5-2-1-3-6-17)25-16-18-8-14-23-20(15-18)19-9-12-22-13-10-19/h1-3,5-6,8-10,12-15H,4,7,11,16H2,(H2,24,25,26)
InChIKeyPLYKOUMWXDRTOH-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.58
Rot. Bonds7

About 1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea

1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea (PubChem CID 121165553) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea
PubChem CID121165553
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCCCc1ccccc1)NCc1ccnc(-c2ccncc2)c1
InChIInChI=1S/C21H22N4O/c26-21(24-11-4-7-17-5-2-1-3-6-17)25-16-18-8-14-23-20(15-18)19-9-12-22-13-10-19/h1-3,5-6,8-10,12-15H,4,7,11,16H2,(H2,24,25,26)
InChIKeyPLYKOUMWXDRTOH-UHFFFAOYSA-N
XLogP3.58
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea
CID 121165562
3-phenyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 121165402
benzyl N-[2-oxo-2-[(2-pyridin-4-yl-4-pyridinyl)methylamino]ethyl]carbamate
CID 121165477
2-(2-fluorophenoxy)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]acetamide
CID 121165301
1-N-(3-phenylpropyl)-1-N'-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976958
(2S)-2-phenoxy-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]propanamide
CID 129354694
2-phenyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 121165498
N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-2-pyrrol-1-ylacetamide
CID 119100867
methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate
CID 121165433
N-[(2-pyridin-4-yl-4-pyridinyl)methyl]quinoline-2-carboxamide
CID 121165463
2-(4-methylphenoxy)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]acetamide
CID 121165464
N-[(2-pyridin-4-yl-4-pyridinyl)methyl]furan-3-carboxamide
CID 121018130

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea (CID 121165553) is 1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea is O=C(NCCCc1ccccc1)NCc1ccnc(-c2ccncc2)c1.
What is the InChIKey of 1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea?
The InChIKey is PLYKOUMWXDRTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c26-21(24-11-4-7-17-5-2-1-3-6-17)25-16-18-8-14-23-20(15-18)19-9-12-22-13-10-19/h1-3,5-6,8-10,12-15H,4,7,11,16H2,(H2,24,25,26).
What are the key properties of 1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea?
1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea has a molecular weight of 346.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3-[(2-pyridin-4-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 121165553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).