3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide

C17H27N3O2 — CID 119714202

IUPAC3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(NC(=O)CCCCCCN)c1
InChIInChI=1S/C17H27N3O2/c1-3-19-17(22)14-10-9-13(2)15(12-14)20-16(21)8-6-4-5-7-11-18/h9-10,12H,3-8,11,18H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyXCTATLZUFRNXCG-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.59
Rot. Bonds9

About 3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide

3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide (PubChem CID 119714202) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide.

Molecular Properties

Compound Name3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide
PubChem CID119714202
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(NC(=O)CCCCCCN)c1
InChIInChI=1S/C17H27N3O2/c1-3-19-17(22)14-10-9-13(2)15(12-14)20-16(21)8-6-4-5-7-11-18/h9-10,12H,3-8,11,18H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyXCTATLZUFRNXCG-UHFFFAOYSA-N
XLogP2.59
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.59
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

7-amino-N-(5-amino-2-methylphenyl)heptanamide
CID 122081266
3-acetamido-N-ethyl-4-methylbenzamide
CID 47211029
4-(3-aminopropanoylamino)-N-ethyl-3-methylbenzamide
CID 54862801
6-amino-N-[2-methyl-5-(propanoylamino)phenyl]hexanamide
CID 43700728
3-[(4-amino-3-methoxybutanoyl)amino]-N-ethyl-4-methylbenzamide
CID 103154850
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
3-(5-hydroxypentanoylamino)-N,4-dimethylbenzamide
CID 79199583
3-(but-2-enoylamino)-N-ethyl-4-methylbenzamide
CID 112729428
3-[[(2R)-2-aminopropanoyl]amino]-N-ethyl-4-methylbenzamide;hydrochloride
CID 119284386
7-amino-N-(2-methylphenyl)heptanamide;hydrochloride
CID 119670447
3-[[2-(cyclopropylmethylamino)acetyl]amino]-N-ethyl-4-methylbenzamide
CID 60867288
N-ethyl-4-methyl-3-(pentan-3-ylamino)benzamide
CID 43734934

Frequently Asked Questions

What is the IUPAC name of 3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide?
The IUPAC name of 3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide (CID 119714202) is 3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide.
What is the SMILES notation for 3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide?
The canonical SMILES for 3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide is CCNC(=O)c1ccc(C)c(NC(=O)CCCCCCN)c1.
What is the InChIKey of 3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide?
The InChIKey is XCTATLZUFRNXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-19-17(22)14-10-9-13(2)15(12-14)20-16(21)8-6-4-5-7-11-18/h9-10,12H,3-8,11,18H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide?
3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide has a molecular weight of 305.42 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide is sourced from PubChem (CID 119714202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).