N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide

C22H18N4O4 — CID 3442200

IUPACN-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
SMILESCC(=NNC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccncc2)cc1
InChIInChI=1S/C22H18N4O4/c1-14(25-26-22(28)17-4-7-19-20(12-17)30-13-29-19)15-2-5-18(6-3-15)24-21(27)16-8-10-23-11-9-16/h2-12H,13H2,1H3,(H,24,27)(H,26,28)
InChIKeyINWTWKYUGSDPSF-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.22
Rot. Bonds5

About N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide

N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide (PubChem CID 3442200) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
PubChem CID3442200
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
SMILESCC(=NNC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccncc2)cc1
InChIInChI=1S/C22H18N4O4/c1-14(25-26-22(28)17-4-7-19-20(12-17)30-13-29-19)15-2-5-18(6-3-15)24-21(27)16-8-10-23-11-9-16/h2-12H,13H2,1H3,(H,24,27)(H,26,28)
InChIKeyINWTWKYUGSDPSF-UHFFFAOYSA-N
XLogP3.22
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
CID 6089356
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163
N-[(E)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 25237502
N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 39818795
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-3-carboxamide
CID 6261518
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233838

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide (CID 3442200) is N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide is CC(=NNC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccncc2)cc1.
What is the InChIKey of N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide?
The InChIKey is INWTWKYUGSDPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-14(25-26-22(28)17-4-7-19-20(12-17)30-13-29-19)15-2-5-18(6-3-15)24-21(27)16-8-10-23-11-9-16/h2-12H,13H2,1H3,(H,24,27)(H,26,28).
What are the key properties of N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide?
N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 3442200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).