4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide

C14H13ClN4O — CID 81307707

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C14H13ClN4O/c15-13-6-11(4-3-10(13)2-1-5-16)14(20)18-8-12-7-17-9-19-12/h3-4,6-7,9H,5,8,16H2,(H,17,19)(H,18,20)
InChIKeyIJRPWAZWBXOJJN-UHFFFAOYSA-N
MW288.74 g/mol
LogP1.30
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide (PubChem CID 81307707) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide
PubChem CID81307707
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide
SMILESNCC#Cc1ccc(C(=O)NCc2cnc[nH]2)cc1Cl
InChIInChI=1S/C14H13ClN4O/c15-13-6-11(4-3-10(13)2-1-5-16)14(20)18-8-12-7-17-9-19-12/h3-4,6-7,9H,5,8,16H2,(H,17,19)(H,18,20)
InChIKeyIJRPWAZWBXOJJN-UHFFFAOYSA-N
XLogP1.30
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81292108
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383210
3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide
CID 81460605
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106406839
4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide
CID 81293972
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide
CID 81295664
4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116787631
4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 115521801
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803
5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide
CID 79990232
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432507

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide (CID 81307707) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide is NCC#Cc1ccc(C(=O)NCc2cnc[nH]2)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide?
The InChIKey is IJRPWAZWBXOJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c15-13-6-11(4-3-10(13)2-1-5-16)14(20)18-8-12-7-17-9-19-12/h3-4,6-7,9H,5,8,16H2,(H,17,19)(H,18,20).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide has a molecular weight of 288.74 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide is sourced from PubChem (CID 81307707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).