4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid

C21H24N2O2 — CID 177190557

IUPAC4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid
SMILESCC(C)CC/C(N)=C/C(=N\c1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-15(2)8-11-18(22)14-20(16-6-4-3-5-7-16)23-19-12-9-17(10-13-19)21(24)25/h3-7,9-10,12-15H,8,11,22H2,1-2H3,(H,24,25)/b18-14-,23-20+
InChIKeyKOCPIRXTQBIPPV-UFBXYIFPSA-N
MW336.44 g/mol
LogP4.78
Rot. Bonds7

About 4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid

4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid (PubChem CID 177190557) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid
PubChem CID177190557
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid
SMILESCC(C)CC/C(N)=C/C(=N\c1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-15(2)8-11-18(22)14-20(16-6-4-3-5-7-16)23-19-12-9-17(10-13-19)21(24)25/h3-7,9-10,12-15H,8,11,22H2,1-2H3,(H,24,25)/b18-14-,23-20+
InChIKeyKOCPIRXTQBIPPV-UFBXYIFPSA-N
XLogP4.78
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
6-methyl-3-phenylhept-2-enoic acid
CID 123162067
benzoic acid;16-methylheptadecanoic acid
CID 70376477
benzoic acid;methanamine
CID 158244769
4-(diaminomethylideneamino)benzoic acid;hydron;chloride
CID 46863877
benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol
CID 86084413
benzoic acid;methanol
CID 67901482
benzoic acid;butane-1,3-diol
CID 66626965
4-phenyldiazenylbenzoic acid
CID 15276
benzoic acid;formamide
CID 23295678
acetaldehyde;benzoic acid
CID 142179743
S-(3-methylbutyl) benzenecarbothioate
CID 23432719

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid (CID 177190557) is 4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid is CC(C)CC/C(N)=C/C(=N\c1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid?
The InChIKey is KOCPIRXTQBIPPV-UFBXYIFPSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15(2)8-11-18(22)14-20(16-6-4-3-5-7-16)23-19-12-9-17(10-13-19)21(24)25/h3-7,9-10,12-15H,8,11,22H2,1-2H3,(H,24,25)/b18-14-,23-20+.
What are the key properties of 4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid?
4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid has a molecular weight of 336.44 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid is sourced from PubChem (CID 177190557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).