2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid

C14H17N3O4 — CID 79377281

IUPAC2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(CCCNC(=O)c1ncccc1C(=O)O)NC1CC1
InChIInChI=1S/C14H17N3O4/c18-11(17-9-5-6-9)4-2-8-16-13(19)12-10(14(20)21)3-1-7-15-12/h1,3,7,9H,2,4-6,8H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyBHNDRFPODLMRHA-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.57
Rot. Bonds7

About 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid

2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 79377281) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID79377281
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(CCCNC(=O)c1ncccc1C(=O)O)NC1CC1
InChIInChI=1S/C14H17N3O4/c18-11(17-9-5-6-9)4-2-8-16-13(19)12-10(14(20)21)3-1-7-15-12/h1,3,7,9H,2,4-6,8H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyBHNDRFPODLMRHA-UHFFFAOYSA-N
XLogP0.57
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-(cyclopropylamino)-4-oxobutyl]pyridine-2-carboxamide
CID 104742549
2-[3-(cyclopropylamino)propylcarbamoyl]pyridine-3-carboxylic acid
CID 63615272
2-[(4-methylcyclohexyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270856
2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
CID 62625755
2-[(1-acetylpiperidin-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 63616571
N-[4-(cyclopropylamino)-4-oxobutyl]naphthalene-1-carboxamide
CID 84533747
2-(pentylcarbamoyl)pyridine-3-carboxylic acid
CID 63614748
3-bromo-N-[4-(cyclopropylamino)-4-oxobutyl]-2-fluorobenzamide
CID 106547636
4-amino-N-[4-(cyclopropylamino)-4-oxobutyl]pyridine-3-carboxamide
CID 81245479
N-[4-(cyclopropylamino)-4-oxobutyl]-3-fluoropyridine-4-carboxamide
CID 115646353
4-[(3-chloro-2-pyridinyl)amino]-N-cyclopropylbutanamide
CID 79401819
N-[4-(cyclopropylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180198

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid (CID 79377281) is 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid is O=C(CCCNC(=O)c1ncccc1C(=O)O)NC1CC1.
What is the InChIKey of 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is BHNDRFPODLMRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-11(17-9-5-6-9)4-2-8-16-13(19)12-10(14(20)21)3-1-7-15-12/h1,3,7,9H,2,4-6,8H2,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid?
2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 79377281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).