1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea

C18H18N2O — CID 36512732

IUPAC1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)N[C@@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O/c1-2-13-19-18(21)20-17(16-11-7-4-8-12-16)14-15-9-5-3-6-10-15/h1,3-12,17H,13-14H2,(H2,19,20,21)/t17-/m0/s1
InChIKeyUVAKGFXXGBVEOK-KRWDZBQOSA-N
MW278.36 g/mol
LogP2.90
Rot. Bonds5

About 1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea

1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea (PubChem CID 36512732) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea
PubChem CID36512732
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)N[C@@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O/c1-2-13-19-18(21)20-17(16-11-7-4-8-12-16)14-15-9-5-3-6-10-15/h1,3-12,17H,13-14H2,(H2,19,20,21)/t17-/m0/s1
InChIKeyUVAKGFXXGBVEOK-KRWDZBQOSA-N
XLogP2.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.90
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-benzhydryl-3-prop-2-ynylurea
CID 41304336
1-(1,2-diphenylethyl)-3-methylurea
CID 23548551
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide
CID 102416789
methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
N-(1,2-diphenylethyl)-2,2-dimethoxyacetamide
CID 21419374
1,2-diphenylethylurea
CID 2853470
2-phenyl-N-prop-2-ynylpropanamide
CID 104916558
N-[(1S)-1,2-diphenylethyl]-2,2-dimethylpropanamide
CID 41097241
1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea
CID 97098548
1-(1,2-diphenylethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 55589771
N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]furan-2-carboxamide
CID 30600892

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea (CID 36512732) is 1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea is C#CCNC(=O)N[C@@H](Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea?
The InChIKey is UVAKGFXXGBVEOK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O/c1-2-13-19-18(21)20-17(16-11-7-4-8-12-16)14-15-9-5-3-6-10-15/h1,3-12,17H,13-14H2,(H2,19,20,21)/t17-/m0/s1.
What are the key properties of 1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea?
1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea has a molecular weight of 278.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea is sourced from PubChem (CID 36512732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).