4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide

C17H21N3O2 — CID 90553386

IUPAC4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C17H21N3O2/c18-16(21)14-10-8-13(9-11-14)5-4-12-19-17(22)20-15-6-2-1-3-7-15/h8-11,15H,1-3,6-7,12H2,(H2,18,21)(H2,19,20,22)
InChIKeyAOCHFTWVYJODBO-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.77
Rot. Bonds3

About 4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide

4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide (PubChem CID 90553386) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide
PubChem CID90553386
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C17H21N3O2/c18-16(21)14-10-8-13(9-11-14)5-4-12-19-17(22)20-15-6-2-1-3-7-15/h8-11,15H,1-3,6-7,12H2,(H2,18,21)(H2,19,20,22)
InChIKeyAOCHFTWVYJODBO-UHFFFAOYSA-N
XLogP1.77
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.77
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

4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide
CID 90553482
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549771
4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90549800
4-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 90553418
4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide
CID 90553410
4-[3-[(4-acetamidobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549691
1-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-3-cyclohexylurea
CID 62908041
4-[3-[(2-naphthalen-1-ylacetyl)amino]prop-1-ynyl]benzamide
CID 90549825
1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575360
1-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-3-(3-phenylprop-2-ynyl)urea
CID 97235497

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide (CID 90553386) is 4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCNC(=O)NC2CCCCC2)cc1.
What is the InChIKey of 4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide?
The InChIKey is AOCHFTWVYJODBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c18-16(21)14-10-8-13(9-11-14)5-4-12-19-17(22)20-15-6-2-1-3-7-15/h8-11,15H,1-3,6-7,12H2,(H2,18,21)(H2,19,20,22).
What are the key properties of 4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide?
4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide has a molecular weight of 299.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylcarbamoylamino)prop-1-ynyl]benzamide is sourced from PubChem (CID 90553386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).