1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea

C12H13ClN2O — CID 57429817

IUPAC1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea
SMILESC#CC(NC(=O)NCCCl)c1ccccc1
InChIInChI=1S/C12H13ClN2O/c1-2-11(10-6-4-3-5-7-10)15-12(16)14-9-8-13/h1,3-7,11H,8-9H2,(H2,14,15,16)
InChIKeyAJDWPDGYAKCOFR-UHFFFAOYSA-N
MW236.70 g/mol
LogP1.90
Rot. Bonds4

About 1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea

1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea (PubChem CID 57429817) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea
PubChem CID57429817
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea
SMILESC#CC(NC(=O)NCCCl)c1ccccc1
InChIInChI=1S/C12H13ClN2O/c1-2-11(10-6-4-3-5-7-10)15-12(16)14-9-8-13/h1,3-7,11H,8-9H2,(H2,14,15,16)
InChIKeyAJDWPDGYAKCOFR-UHFFFAOYSA-N
XLogP1.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-phenylprop-2-ynyl)acetamide
CID 15014547
3-(benzhydrylcarbamoylamino)propanoic acid
CID 108867375
1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea
CID 97098548
1-benzhydryl-3-prop-2-ynylurea
CID 41304336
2-(benzhydrylcarbamoylamino)acetic acid
CID 43445708
1-[cyano(phenyl)methyl]-3-methylurea
CID 86162991
1-benzhydryl-3-octadecylurea
CID 142646590
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
(1S)-N-methyl-1-phenylprop-2-yn-1-amine
CID 142199409
1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea
CID 36512732
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea (CID 57429817) is 1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea is C#CC(NC(=O)NCCCl)c1ccccc1.
What is the InChIKey of 1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea?
The InChIKey is AJDWPDGYAKCOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-2-11(10-6-4-3-5-7-10)15-12(16)14-9-8-13/h1,3-7,11H,8-9H2,(H2,14,15,16).
What are the key properties of 1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea?
1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea has a molecular weight of 236.70 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(1-phenylprop-2-ynyl)urea is sourced from PubChem (CID 57429817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).