N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide

C15H19N3O2 — CID 81112724

IUPACN-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)NCCCC(N)=O)c1
InChIInChI=1S/C15H19N3O2/c1-11-6-7-12(4-2-8-16)13(10-11)15(20)18-9-3-5-14(17)19/h6-7,10H,3,5,8-9,16H2,1H3,(H2,17,19)(H,18,20)
InChIKeyIPTPOXDWQUOZGV-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.30
Rot. Bonds5

About N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide

N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide (PubChem CID 81112724) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
PubChem CID81112724
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)NCCCC(N)=O)c1
InChIInChI=1S/C15H19N3O2/c1-11-6-7-12(4-2-8-16)13(10-11)15(20)18-9-3-5-14(17)19/h6-7,10H,3,5,8-9,16H2,1H3,(H2,17,19)(H,18,20)
InChIKeyIPTPOXDWQUOZGV-UHFFFAOYSA-N
XLogP0.30
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.30
H-Bond Donors ≤ 53
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

2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide
CID 81111595
2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
CID 81111585
2-(3-aminoprop-1-ynyl)-5-methyl-N-(pyridazin-3-ylmethyl)benzamide
CID 106897509
2-(3-aminoprop-1-ynyl)-5-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 81111983
2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide
CID 81112112
N-[3-(dimethylamino)propyl]-2-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 81112055
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 81111991
2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide
CID 81112100
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
CID 83114793
2-(3-aminoprop-1-ynyl)-5-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 81112516
2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide
CID 81111848

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide (CID 81112724) is N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide is Cc1ccc(C#CCN)c(C(=O)NCCCC(N)=O)c1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide?
The InChIKey is IPTPOXDWQUOZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-6-7-12(4-2-8-16)13(10-11)15(20)18-9-3-5-14(17)19/h6-7,10H,3,5,8-9,16H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide?
N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide has a molecular weight of 273.34 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide is sourced from PubChem (CID 81112724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).