1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea

C24H25N5O — CID 55770075

IUPAC1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea
SMILESN#Cc1cccnc1NCCNC(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H25N5O/c25-18-21-12-7-14-26-23(21)27-16-17-29-24(30)28-15-13-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,14,22H,13,15-17H2,(H,26,27)(H2,28,29,30)
InChIKeyKPMAMUVUEUUZNY-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.89
Rot. Bonds9

About 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea

1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea (PubChem CID 55770075) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea.

Molecular Properties

Compound Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea
PubChem CID55770075
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea
SMILESN#Cc1cccnc1NCCNC(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H25N5O/c25-18-21-12-7-14-26-23(21)27-16-17-29-24(30)28-15-13-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,14,22H,13,15-17H2,(H,26,27)(H2,28,29,30)
InChIKeyKPMAMUVUEUUZNY-UHFFFAOYSA-N
XLogP3.89
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea
CID 47066721
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(1-cyclopropylethyl)urea
CID 47240884
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea
CID 55793521
2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]benzamide
CID 46443949
N-benzyl-3-[(3-cyano-2-pyridinyl)amino]propanamide
CID 133279511
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-difluorobenzamide
CID 60556332
N-[2-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55727986
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
CID 71923805
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide
CID 71940540
1-(3-cyano-2-pyridinyl)-3-phenylurea
CID 110472230
tert-butyl N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42961974
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea?
The IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea (CID 55770075) is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea.
What is the SMILES notation for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea?
The canonical SMILES for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea is N#Cc1cccnc1NCCNC(=O)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea?
The InChIKey is KPMAMUVUEUUZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c25-18-21-12-7-14-26-23(21)27-16-17-29-24(30)28-15-13-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,14,22H,13,15-17H2,(H,26,27)(H2,28,29,30).
What are the key properties of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea?
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea has a molecular weight of 399.50 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea is sourced from PubChem (CID 55770075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).