4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide

C13H15ClN4O2 — CID 83114954

IUPAC4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
SMILESNCC#Cc1ccc(C(=O)NCCNC(N)=O)cc1Cl
InChIInChI=1S/C13H15ClN4O2/c14-11-8-10(4-3-9(11)2-1-5-15)12(19)17-6-7-18-13(16)20/h3-4,8H,5-7,15H2,(H,17,19)(H3,16,18,20)
InChIKeyZXKZFYDGVZDHTB-UHFFFAOYSA-N
MW294.74 g/mol
LogP0.05
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide

4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide (PubChem CID 83114954) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
PubChem CID83114954
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
SMILESNCC#Cc1ccc(C(=O)NCCNC(N)=O)cc1Cl
InChIInChI=1S/C13H15ClN4O2/c14-11-8-10(4-3-9(11)2-1-5-15)12(19)17-6-7-18-13(16)20/h3-4,8H,5-7,15H2,(H,17,19)(H3,16,18,20)
InChIKeyZXKZFYDGVZDHTB-UHFFFAOYSA-N
XLogP0.05
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 115521801
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432507
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 81295607
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 81293317
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803
N-(4-amino-4-oxobutyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81290384
N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81291003
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
CID 81294052
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 81295846
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81307707
4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide
CID 81293972
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383210

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide (CID 83114954) is 4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide is NCC#Cc1ccc(C(=O)NCCNC(N)=O)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide?
The InChIKey is ZXKZFYDGVZDHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-11-8-10(4-3-9(11)2-1-5-15)12(19)17-6-7-18-13(16)20/h3-4,8H,5-7,15H2,(H,17,19)(H3,16,18,20).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide?
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide has a molecular weight of 294.74 g/mol, XLogP of 0.05, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide is sourced from PubChem (CID 83114954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).