N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide

C28H29N3O4 — CID 3206147

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1
InChIInChI=1S/C28H29N3O4/c32-27(30-22-11-5-2-6-12-22)26(21-9-3-1-4-10-21)31(28(33)23-13-7-8-16-29-23)18-20-14-15-24-25(17-20)35-19-34-24/h1,3-4,7-10,13-17,22,26H,2,5-6,11-12,18-19H2,(H,30,32)
InChIKeyXSQFPWASDOMIEO-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.64
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide (PubChem CID 3206147) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide
PubChem CID3206147
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1
InChIInChI=1S/C28H29N3O4/c32-27(30-22-11-5-2-6-12-22)26(21-9-3-1-4-10-21)31(28(33)23-13-7-8-16-29-23)18-20-14-15-24-25(17-20)35-19-34-24/h1,3-4,7-10,13-17,22,26H,2,5-6,11-12,18-19H2,(H,30,32)
InChIKeyXSQFPWASDOMIEO-UHFFFAOYSA-N
XLogP4.64
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-ylphenyl)ethyl]pyrazine-2-carboxamide
CID 3184838
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide
CID 3184818
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 1142296
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3174474
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]thiophene-2-carboxamide
CID 3202369
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
CID 4109390
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1469256
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 6557954
N-benzyl-N-[2-(cyclohexylamino)-1-(2-ethoxyphenyl)-2-oxoethyl]pyridine-2-carboxamide
CID 3205958
N-(1,3-benzodioxol-5-ylmethyl)-N'-phenylpyridine-2-carbohydrazide
CID 171975434
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 25310583
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 3202405

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide (CID 3206147) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide is O=C(NC1CCCCC1)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide?
The InChIKey is XSQFPWASDOMIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c32-27(30-22-11-5-2-6-12-22)26(21-9-3-1-4-10-21)31(28(33)23-13-7-8-16-29-23)18-20-14-15-24-25(17-20)35-19-34-24/h1,3-4,7-10,13-17,22,26H,2,5-6,11-12,18-19H2,(H,30,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]pyridine-2-carboxamide is sourced from PubChem (CID 3206147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).