4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide

C16H18N4O2 — CID 174561502

IUPAC4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide
SMILESNCCC(C(N)=O)c1ccc(C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C16H18N4O2/c17-8-5-14(15(18)21)11-1-3-12(4-2-11)16(22)20-13-6-9-19-10-7-13/h1-4,6-7,9-10,14H,5,8,17H2,(H2,18,21)(H,19,20,22)
InChIKeyYKVHGIXEKMXJPR-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.25
Rot. Bonds6

About 4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide

4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide (PubChem CID 174561502) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide
PubChem CID174561502
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide
SMILESNCCC(C(N)=O)c1ccc(C(=O)Nc2ccncc2)cc1
InChIInChI=1S/C16H18N4O2/c17-8-5-14(15(18)21)11-1-3-12(4-2-11)16(22)20-13-6-9-19-10-7-13/h1-4,6-7,9-10,14H,5,8,17H2,(H2,18,21)(H,19,20,22)
InChIKeyYKVHGIXEKMXJPR-UHFFFAOYSA-N
XLogP1.25
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-diamino-3-oxopropyl)-N-pyridin-4-ylbenzamide
CID 67536779
4-(aminomethyl)-N-pyridin-4-ylbenzamide
CID 16771252
4-[(Z)-N'-hydroxycarbamimidoyl]-N-pyridin-4-ylbenzamide
CID 58946084
4-[amino(cyclopropyl)methyl]-N-pyridin-4-ylbenzamide
CID 11149812
4-[1-(1-aminocyclopropyl)ethyl]-N-pyridin-4-ylbenzamide
CID 69455036
methanol;N-pyridin-4-ylpyridine-4-carboxamide
CID 158472241
4-(1-amino-2-anilino-2-oxoethyl)-N-pyridin-4-ylbenzamide
CID 15982114
4-[1-amino-2-[(2-pyridin-4-ylacetyl)amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536954
4-ethyl-N-pyridin-4-ylbenzamide
CID 2712552
tert-butyl N-[2-amino-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate
CID 59419420
cobalt;N-pyridin-4-yl-4-[[[4-(pyridin-4-ylcarbamoyl)phenyl]methylamino]methyl]benzamide
CID 59994750
1-N,4-N-bis(4-pyridin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 171423296

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide (CID 174561502) is 4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide is NCCC(C(N)=O)c1ccc(C(=O)Nc2ccncc2)cc1.
What is the InChIKey of 4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide?
The InChIKey is YKVHGIXEKMXJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c17-8-5-14(15(18)21)11-1-3-12(4-2-11)16(22)20-13-6-9-19-10-7-13/h1-4,6-7,9-10,14H,5,8,17H2,(H2,18,21)(H,19,20,22).
What are the key properties of 4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide?
4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide has a molecular weight of 298.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 174561502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).