5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid

C17H22N4O2 — CID 174703078

IUPAC5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid
SMILESCNc1ccc(N(CCCCC(=O)O)c2ccccn2)cc1N
InChIInChI=1S/C17H22N4O2/c1-19-15-9-8-13(12-14(15)18)21(11-5-3-7-17(22)23)16-6-2-4-10-20-16/h2,4,6,8-10,12,19H,3,5,7,11,18H2,1H3,(H,22,23)
InChIKeyZMJKXMLEQYSHPH-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.10
Rot. Bonds8

About 5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid

5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid (PubChem CID 174703078) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid.

Molecular Properties

Compound Name5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid
PubChem CID174703078
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid
SMILESCNc1ccc(N(CCCCC(=O)O)c2ccccn2)cc1N
InChIInChI=1S/C17H22N4O2/c1-19-15-9-8-13(12-14(15)18)21(11-5-3-7-17(22)23)16-6-2-4-10-20-16/h2,4,6,8-10,12,19H,3,5,7,11,18H2,1H3,(H,22,23)
InChIKeyZMJKXMLEQYSHPH-UHFFFAOYSA-N
XLogP3.10
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 141446901
2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid
CID 90035544
ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate
CID 90348233
ethyl 7-[(6-phenylmethoxy-3-pyridinyl)-pyridin-2-ylamino]heptanoate
CID 90348242
6-[[methyl(pyridin-2-yl)carbamoyl]amino]-6-oxohexanoic acid
CID 43447375
[3-(N-pyridin-2-ylanilino)propanoylamino] carbamate
CID 173080921
ethyl 7-[(4-oxo-1H-pyridin-2-yl)-pyridin-2-ylamino]heptanoate
CID 58545024
ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate
CID 88954755
ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
CID 71494900
ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate
CID 18412328
2-[7-oxooctyl(pyridin-2-yl)amino]-1H-pyridin-4-one
CID 91269283
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid?
The IUPAC name of 5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid (CID 174703078) is 5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid.
What is the SMILES notation for 5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid?
The canonical SMILES for 5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid is CNc1ccc(N(CCCCC(=O)O)c2ccccn2)cc1N.
What is the InChIKey of 5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid?
The InChIKey is ZMJKXMLEQYSHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-19-15-9-8-13(12-14(15)18)21(11-5-3-7-17(22)23)16-6-2-4-10-20-16/h2,4,6,8-10,12,19H,3,5,7,11,18H2,1H3,(H,22,23).
What are the key properties of 5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid?
5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid has a molecular weight of 314.39 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-4-(methylamino)-N-pyridin-2-ylanilino]pentanoic acid is sourced from PubChem (CID 174703078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).