4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile

C27H40N6O3 — CID 144712870

IUPAC4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile
SMILESC=C.CC(C)(C)OC(=O)N1CCCCC1.CCC#N.N/C(=N\c1ccccc1)c1c(N)cc[nH]c1=O
InChIInChI=1S/C12H12N4O.C10H19NO2.C3H5N.C2H4/c13-9-6-7-15-12(17)10(9)11(14)16-8-4-2-1-3-5-8;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-2-3-4;1-2/h1-7H,(H2,14,16)(H3,13,15,17);4-8H2,1-3H3;2H2,1H3;1-2H2
InChIKeyJKYLKXQSGCKQNW-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.12
Rot. Bonds2

About 4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile

4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile (PubChem CID 144712870) has the molecular formula C27H40N6O3 and a molecular weight of 496.66 g/mol. Its IUPAC name is 4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile.

Molecular Properties

Compound Name4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile
PubChem CID144712870
Molecular FormulaC27H40N6O3
Molecular Weight496.66 g/mol
Exact Mass496.32
IUPAC Name4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile
SMILESC=C.CC(C)(C)OC(=O)N1CCCCC1.CCC#N.N/C(=N\c1ccccc1)c1c(N)cc[nH]c1=O
InChIInChI=1S/C12H12N4O.C10H19NO2.C3H5N.C2H4/c13-9-6-7-15-12(17)10(9)11(14)16-8-4-2-1-3-5-8;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-2-3-4;1-2/h1-7H,(H2,14,16)(H3,13,15,17);4-8H2,1-3H3;2H2,1H3;1-2H2
InChIKeyJKYLKXQSGCKQNW-UHFFFAOYSA-N
XLogP5.12
TPSA150.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208696
(1-methylcyclopropyl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate
CID 137208721
[3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate
CID 137208726
2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate
CID 137208753
tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-5-fluorophenyl]methyl]carbamate
CID 137281897
tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate
CID 137281991
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288538
4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137288548
methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288559
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-fluorophenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288756
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288791
2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 144556621

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile?
The IUPAC name of 4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile (CID 144712870) is 4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile.
What is the SMILES notation for 4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile?
The canonical SMILES for 4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile is C=C.CC(C)(C)OC(=O)N1CCCCC1.CCC#N.N/C(=N\c1ccccc1)c1c(N)cc[nH]c1=O.
What is the InChIKey of 4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile?
The InChIKey is JKYLKXQSGCKQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O.C10H19NO2.C3H5N.C2H4/c13-9-6-7-15-12(17)10(9)11(14)16-8-4-2-1-3-5-8;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-2-3-4;1-2/h1-7H,(H2,14,16)(H3,13,15,17);4-8H2,1-3H3;2H2,1H3;1-2H2.
What are the key properties of 4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile?
4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile has a molecular weight of 496.66 g/mol, XLogP of 5.12, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile is sourced from PubChem (CID 144712870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).