1-benzhydryl-3-prop-2-ynylurea

C17H16N2O — CID 41304336

IUPAC1-benzhydryl-3-prop-2-ynylurea
SMILESC#CCNC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2O/c1-2-13-18-17(20)19-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h1,3-12,16H,13H2,(H2,18,19,20)
InChIKeyHNGNLVJIMRIGLQ-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.71
Rot. Bonds4

About 1-benzhydryl-3-prop-2-ynylurea

1-benzhydryl-3-prop-2-ynylurea (PubChem CID 41304336) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-benzhydryl-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-benzhydryl-3-prop-2-ynylurea
PubChem CID41304336
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name1-benzhydryl-3-prop-2-ynylurea
SMILESC#CCNC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2O/c1-2-13-18-17(20)19-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h1,3-12,16H,13H2,(H2,18,19,20)
InChIKeyHNGNLVJIMRIGLQ-UHFFFAOYSA-N
XLogP2.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea
CID 36512732
2-phenyl-N-prop-2-ynylpropanamide
CID 104916558
N-benzhydryl-2-(prop-2-ynylamino)acetamide
CID 78908468
2-(benzhydrylcarbamoylamino)acetic acid
CID 43445708
1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea
CID 90575002
3,3-diphenyl-N-prop-2-ynylpropanamide
CID 30600997
3-(benzhydrylcarbamoylamino)propanoic acid
CID 108867375
1-benzhydryl-3-(2-methoxyethyl)urea
CID 108867401
1-benzhydryl-3-octadecylurea
CID 142646590
(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide
CID 102416789
1-[(4-methylphenyl)-phenylmethyl]-3-propylurea
CID 133230842
1-benzhydryl-3-(2-chlorophenyl)urea
CID 108867386

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-prop-2-ynylurea?
The IUPAC name of 1-benzhydryl-3-prop-2-ynylurea (CID 41304336) is 1-benzhydryl-3-prop-2-ynylurea.
What is the SMILES notation for 1-benzhydryl-3-prop-2-ynylurea?
The canonical SMILES for 1-benzhydryl-3-prop-2-ynylurea is C#CCNC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-prop-2-ynylurea?
The InChIKey is HNGNLVJIMRIGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-2-13-18-17(20)19-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h1,3-12,16H,13H2,(H2,18,19,20).
What are the key properties of 1-benzhydryl-3-prop-2-ynylurea?
1-benzhydryl-3-prop-2-ynylurea has a molecular weight of 264.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-prop-2-ynylurea is sourced from PubChem (CID 41304336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).