1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea

C16H20ClN3O — CID 81280608

IUPAC1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea
SMILESNCC#Cc1cc(Cl)ccc1NC(=O)NC1CCCCC1
InChIInChI=1S/C16H20ClN3O/c17-13-8-9-15(12(11-13)5-4-10-18)20-16(21)19-14-6-2-1-3-7-14/h8-9,11,14H,1-3,6-7,10,18H2,(H2,19,20,21)
InChIKeyAMUQFLYQBUQETK-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.10
Rot. Bonds2

About 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea

1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea (PubChem CID 81280608) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea
PubChem CID81280608
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea
SMILESNCC#Cc1cc(Cl)ccc1NC(=O)NC1CCCCC1
InChIInChI=1S/C16H20ClN3O/c17-13-8-9-15(12(11-13)5-4-10-18)20-16(21)19-14-6-2-1-3-7-14/h8-9,11,14H,1-3,6-7,10,18H2,(H2,19,20,21)
InChIKeyAMUQFLYQBUQETK-UHFFFAOYSA-N
XLogP3.10
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-3-cyclobutylurea
CID 116658773
1-(2-amino-4-chlorophenyl)-3-cyclohexylurea
CID 16771427
1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea
CID 62908041
1-(4-chloro-2-methylphenyl)-3-cycloheptylurea
CID 47132649
1-(5-chloro-2-fluorophenyl)-3-cyclohexylurea
CID 47103534
1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea
CID 116658808
1-cyclopentyl-3-(2,5-dichlorophenyl)urea
CID 47192576
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide
CID 81270599
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]oxolane-3-carboxamide
CID 81271078
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide
CID 81270841
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea
CID 62698555
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide
CID 81271509

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea?
The IUPAC name of 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea (CID 81280608) is 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea is NCC#Cc1cc(Cl)ccc1NC(=O)NC1CCCCC1.
What is the InChIKey of 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea?
The InChIKey is AMUQFLYQBUQETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c17-13-8-9-15(12(11-13)5-4-10-18)20-16(21)19-14-6-2-1-3-7-14/h8-9,11,14H,1-3,6-7,10,18H2,(H2,19,20,21).
What are the key properties of 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea?
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea has a molecular weight of 305.81 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea is sourced from PubChem (CID 81280608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).