N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide

C14H21N3O2 — CID 54880623

IUPACN-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CCCN)cc1
InChIInChI=1S/C14H21N3O2/c1-11-4-6-12(7-5-11)14(19)17-10-9-16-13(18)3-2-8-15/h4-7H,2-3,8-10,15H2,1H3,(H,16,18)(H,17,19)
InChIKeyGKCDIPXYTLMUJB-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.58
Rot. Bonds7

About N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide

N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide (PubChem CID 54880623) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
PubChem CID54880623
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CCCN)cc1
InChIInChI=1S/C14H21N3O2/c1-11-4-6-12(7-5-11)14(19)17-10-9-16-13(18)3-2-8-15/h4-7H,2-3,8-10,15H2,1H3,(H,16,18)(H,17,19)
InChIKeyGKCDIPXYTLMUJB-UHFFFAOYSA-N
XLogP0.58
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-aminoacetyl)amino]ethyl]-4-methylbenzamide
CID 54880610
N-[2-(4-aminobutanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119299566
N-[2-(5-chloropentanoylamino)ethyl]-4-methylbenzamide
CID 60966598
N-[2-(4-aminopentanoylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 120560978
N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide
CID 119741967
N-[2-[(5-amino-2-methylpentanoyl)amino]ethyl]-4-methylbenzamide
CID 104684616
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-4-methylbenzamide
CID 82097442
4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide
CID 54880636
N-[2-(4-aminobutanoylamino)phenyl]-4-methylbenzamide
CID 39192976
N-[2-[3-(cyclopropylamino)propanoylamino]ethyl]-4-methylbenzamide
CID 60965779
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide (CID 54880623) is N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)CCCN)cc1.
What is the InChIKey of N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide?
The InChIKey is GKCDIPXYTLMUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11-4-6-12(7-5-11)14(19)17-10-9-16-13(18)3-2-8-15/h4-7H,2-3,8-10,15H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide?
N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide has a molecular weight of 263.34 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide is sourced from PubChem (CID 54880623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).