4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid

C14H18Cl2N2O3 — CID 82812561

IUPAC4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid
SMILESNCCCCCCC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C14H18Cl2N2O3/c15-10-7-9(14(20)21)8-11(16)13(10)18-12(19)5-3-1-2-4-6-17/h7-8H,1-6,17H2,(H,18,19)(H,20,21)
InChIKeyGQNSCVUJWDJTBH-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.54
Rot. Bonds8

About 4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid

4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid (PubChem CID 82812561) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid
PubChem CID82812561
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid
SMILESNCCCCCCC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C14H18Cl2N2O3/c15-10-7-9(14(20)21)8-11(16)13(10)18-12(19)5-3-1-2-4-6-17/h7-8H,1-6,17H2,(H,18,19)(H,20,21)
InChIKeyGQNSCVUJWDJTBH-UHFFFAOYSA-N
XLogP3.54
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.54
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

4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid
CID 82830697
4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 82830278
5-(6-aminohexanoylamino)-2-chlorobenzoic acid
CID 43714090
4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid
CID 82830625
5-amino-N-(2,6-dibromo-4-chlorophenyl)pentanamide
CID 114209129
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
5-bromo-N-(2,4,6-trichlorophenyl)pentanamide
CID 103601704
6-amino-N-(2,5-dichlorophenyl)hexanamide
CID 24694210
3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid
CID 82830785
3,5-dichloro-4-[(2-methoxyacetyl)amino]benzoic acid
CID 82831221
3,5-dichloro-2-(octanoylamino)benzoic acid
CID 43331454

Frequently Asked Questions

What is the IUPAC name of 4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid?
The IUPAC name of 4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid (CID 82812561) is 4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid is NCCCCCCC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid?
The InChIKey is GQNSCVUJWDJTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c15-10-7-9(14(20)21)8-11(16)13(10)18-12(19)5-3-1-2-4-6-17/h7-8H,1-6,17H2,(H,18,19)(H,20,21).
What are the key properties of 4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid?
4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid has a molecular weight of 333.22 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid is sourced from PubChem (CID 82812561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).