4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid

C21H26N4O4 — CID 167470207

IUPAC4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid
SMILESCNc1cc(Nc2ccc(C(=O)O)cc2)ccc1N(C)C(C)CCC(=O)NC=O
InChIInChI=1S/C21H26N4O4/c1-14(4-11-20(27)23-13-26)25(3)19-10-9-17(12-18(19)22-2)24-16-7-5-15(6-8-16)21(28)29/h5-10,12-14,22,24H,4,11H2,1-3H3,(H,28,29)(H,23,26,27)
InChIKeyNGEGOKPGMGDHPK-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.05
Rot. Bonds10

About 4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid

4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid (PubChem CID 167470207) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid.

Molecular Properties

Compound Name4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid
PubChem CID167470207
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid
SMILESCNc1cc(Nc2ccc(C(=O)O)cc2)ccc1N(C)C(C)CCC(=O)NC=O
InChIInChI=1S/C21H26N4O4/c1-14(4-11-20(27)23-13-26)25(3)19-10-9-17(12-18(19)22-2)24-16-7-5-15(6-8-16)21(28)29/h5-10,12-14,22,24H,4,11H2,1-3H3,(H,28,29)(H,23,26,27)
InChIKeyNGEGOKPGMGDHPK-UHFFFAOYSA-N
XLogP3.05
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
4-[[2-(diethylsulfamoyl)acetyl]amino]benzoic acid
CID 75428809
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
4-(3,4-dimethylanilino)benzoic acid
CID 62230347
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
4-[[5-(diethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177704
4-(4-acetamidoanilino)benzoic acid
CID 11425691
4-(4-methylpentylamino)benzoic acid
CID 63003341
4-[2-[2-(dimethylamino)ethyl]anilino]benzoic acid
CID 18783963
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
4-[[5-(dimethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177773
4-[(5-amino-4-methylpentanoyl)amino]benzoic acid
CID 82011492

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid?
The IUPAC name of 4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid (CID 167470207) is 4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid.
What is the SMILES notation for 4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid?
The canonical SMILES for 4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid is CNc1cc(Nc2ccc(C(=O)O)cc2)ccc1N(C)C(C)CCC(=O)NC=O.
What is the InChIKey of 4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid?
The InChIKey is NGEGOKPGMGDHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14(4-11-20(27)23-13-26)25(3)19-10-9-17(12-18(19)22-2)24-16-7-5-15(6-8-16)21(28)29/h5-10,12-14,22,24H,4,11H2,1-3H3,(H,28,29)(H,23,26,27).
What are the key properties of 4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid?
4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid has a molecular weight of 398.46 g/mol, XLogP of 3.05, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid is sourced from PubChem (CID 167470207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).