1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea

C16H20ClN3O — CID 62908041

IUPAC1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea
SMILESNCC#Cc1ccc(Cl)c(NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C16H20ClN3O/c17-14-9-8-12(5-4-10-18)11-15(14)20-16(21)19-13-6-2-1-3-7-13/h8-9,11,13H,1-3,6-7,10,18H2,(H2,19,20,21)
InChIKeyWIINAHYUHSFGRF-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.10
Rot. Bonds2

About 1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea

1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea (PubChem CID 62908041) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea
PubChem CID62908041
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea
SMILESNCC#Cc1ccc(Cl)c(NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C16H20ClN3O/c17-14-9-8-12(5-4-10-18)11-15(14)20-16(21)19-13-6-2-1-3-7-13/h8-9,11,13H,1-3,6-7,10,18H2,(H2,19,20,21)
InChIKeyWIINAHYUHSFGRF-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

N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]cyclopentanecarboxamide
CID 62910082
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea
CID 81280608
2-amino-N-[2-chloro-5-(cyclohexylcarbamoylamino)phenyl]acetamide
CID 39184480
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-cyclopropylurea
CID 62698555
1-cyclopentyl-3-(2,5-dichlorophenyl)urea
CID 47192576
1-cyclohexyl-3-[2,5-dichloro-4-(cyclohexylcarbamoylamino)phenyl]urea
CID 4253311
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrrolidine-1-carboxamide
CID 79161052
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181414
1-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclobutylurea
CID 116658808
methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
CID 62907703
5-(3-aminoprop-1-ynyl)-N-cyclohexyl-2-methylbenzamide
CID 65310682
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]pyrazine-2-carboxamide
CID 62909235

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea?
The IUPAC name of 1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea (CID 62908041) is 1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea is NCC#Cc1ccc(Cl)c(NC(=O)NC2CCCCC2)c1.
What is the InChIKey of 1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea?
The InChIKey is WIINAHYUHSFGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c17-14-9-8-12(5-4-10-18)11-15(14)20-16(21)19-13-6-2-1-3-7-13/h8-9,11,13H,1-3,6-7,10,18H2,(H2,19,20,21).
What are the key properties of 1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea?
1-[5-(3-aminoprop-1-ynyl)-2-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-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea is sourced from PubChem (CID 62908041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).