3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide

C15H22FN3O2 — CID 43713943

IUPAC3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(N)=O)cc1NC(=O)CCCCCCN
InChIInChI=1S/C15H22FN3O2/c1-10-12(16)8-11(15(18)21)9-13(10)19-14(20)6-4-2-3-5-7-17/h8-9H,2-7,17H2,1H3,(H2,18,21)(H,19,20)
InChIKeyTWGPYBHJZDJWIG-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.08
Rot. Bonds8

About 3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide

3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide (PubChem CID 43713943) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide
PubChem CID43713943
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(N)=O)cc1NC(=O)CCCCCCN
InChIInChI=1S/C15H22FN3O2/c1-10-12(16)8-11(15(18)21)9-13(10)19-14(20)6-4-2-3-5-7-17/h8-9H,2-7,17H2,1H3,(H2,18,21)(H,19,20)
InChIKeyTWGPYBHJZDJWIG-UHFFFAOYSA-N
XLogP2.08
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.08
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

5-(5-carbamoyl-3-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 60940811
6-amino-N-(5-cyano-3-fluoro-2-methylphenyl)hexanamide
CID 43712227
3-[4-(4-acetylphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide
CID 78886176
3-[3-(cyclopropylamino)propanoylamino]-5-fluoro-4-methylbenzamide
CID 60868211
3-[[2-(cyclopropylamino)acetyl]amino]-5-fluoro-4-methylbenzamide
CID 54924427
3-fluoro-5-formamido-4-methylbenzamide
CID 64992744
7-amino-N-(5-bromo-4-fluoro-2-methylphenyl)heptanamide
CID 107592189
7-amino-N-(4-fluoro-2-methylphenyl)heptanamide;hydrochloride
CID 119679598
6-amino-N-(2-chloro-4-fluoro-5-methylphenyl)hexanamide
CID 112734750
3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide
CID 55784723
6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid
CID 60940783
3-[[2-(aminomethyl)-3-methylbutyl]amino]-5-fluoro-4-methylbenzamide
CID 107441736

Frequently Asked Questions

What is the IUPAC name of 3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide (CID 43713943) is 3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(N)=O)cc1NC(=O)CCCCCCN.
What is the InChIKey of 3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide?
The InChIKey is TWGPYBHJZDJWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-10-12(16)8-11(15(18)21)9-13(10)19-14(20)6-4-2-3-5-7-17/h8-9H,2-7,17H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide?
3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide has a molecular weight of 295.36 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 43713943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).