4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid

C18H23N5O4 — CID 143157170

IUPAC4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid
SMILESCCCC(=O)O.[H]/N=C(\N)CCC(=O)Nc1c(C(N)=O)cnc2ccccc12
InChIInChI=1S/C14H15N5O2.C4H8O2/c15-11(16)5-6-12(20)19-13-8-3-1-2-4-10(8)18-7-9(13)14(17)21;1-2-3-4(5)6/h1-4,7H,5-6H2,(H3,15,16)(H2,17,21)(H,18,19,20);2-3H2,1H3,(H,5,6)
InChIKeyUXAKTSCRTMEKDZ-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.86
Rot. Bonds7

About 4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid

4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid (PubChem CID 143157170) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid.

Molecular Properties

Compound Name4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid
PubChem CID143157170
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid
SMILESCCCC(=O)O.[H]/N=C(\N)CCC(=O)Nc1c(C(N)=O)cnc2ccccc12
InChIInChI=1S/C14H15N5O2.C4H8O2/c15-11(16)5-6-12(20)19-13-8-3-1-2-4-10(8)18-7-9(13)14(17)21;1-2-3-4(5)6/h1-4,7H,5-6H2,(H3,15,16)(H2,17,21)(H,18,19,20);2-3H2,1H3,(H,5,6)
InChIKeyUXAKTSCRTMEKDZ-UHFFFAOYSA-N
XLogP1.86
TPSA172.25 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-carbamoylquinolin-4-yl)amino]butanoic acid
CID 43669304
2-[(3-carbamoylquinolin-4-yl)-methylamino]acetic acid
CID 43669305
2-[(3-carbamoylquinolin-4-yl)-ethylamino]acetic acid
CID 61012802
N-(2-ethyl-3-methylquinolin-4-yl)butanamide
CID 787490
2-[2-[(3-methylquinolin-4-yl)amino]-2-oxoethyl]benzoic acid
CID 10471239
4-(2-carbamimidoylanilino)-4-oxobutanoic acid
CID 54028141
4-(butan-2-ylamino)quinoline-3-carbothioamide
CID 43669556
2-(3-aminoquinolin-4-yl)oxybenzamide
CID 103963644
3-[methyl(quinolin-4-ylmethyl)amino]propanimidamide
CID 79234905
2-[(3-aminoquinolin-4-yl)amino]acetic acid
CID 103963211
bis[4-(benzylamino)quinolin-3-yl]methanone
CID 154508571
ethyl 4-(2-phenylethylamino)quinoline-3-carboxylate
CID 709117

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid?
The IUPAC name of 4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid (CID 143157170) is 4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid.
What is the SMILES notation for 4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid?
The canonical SMILES for 4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid is CCCC(=O)O.[H]/N=C(\N)CCC(=O)Nc1c(C(N)=O)cnc2ccccc12.
What is the InChIKey of 4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid?
The InChIKey is UXAKTSCRTMEKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2.C4H8O2/c15-11(16)5-6-12(20)19-13-8-3-1-2-4-10(8)18-7-9(13)14(17)21;1-2-3-4(5)6/h1-4,7H,5-6H2,(H3,15,16)(H2,17,21)(H,18,19,20);2-3H2,1H3,(H,5,6).
What are the key properties of 4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid?
4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid has a molecular weight of 373.41 g/mol, XLogP of 1.86, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-4-iminobutanoyl)amino]quinoline-3-carboxamide;butanoic acid is sourced from PubChem (CID 143157170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).