ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile

C31H41N5O3 — CID 172598207

IUPACethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile
SMILESCC.CNC(=O)c1ccc(CNC=O)cc1.Cc1c(C#N)oc2cnc(NC3C/C=C\CCCC(C)C3)cc12
InChIInChI=1S/C19H23N3O.C10H12N2O2.C2H6/c1-13-7-5-3-4-6-8-15(9-13)22-19-10-16-14(2)17(11-20)23-18(16)12-21-19;1-11-10(14)9-4-2-8(3-5-9)6-12-7-13;1-2/h4,6,10,12-13,15H,3,5,7-9H2,1-2H3,(H,21,22);2-5,7H,6H2,1H3,(H,11,14)(H,12,13);1-2H3/b6-4-;;
InChIKeyHIXGAJGUGVLQBX-XFUGJFOESA-N
MW531.70 g/mol
LogP6.26
Rot. Bonds6

About ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile

ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile (PubChem CID 172598207) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Nameethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile
PubChem CID172598207
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC Nameethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile
SMILESCC.CNC(=O)c1ccc(CNC=O)cc1.Cc1c(C#N)oc2cnc(NC3C/C=C\CCCC(C)C3)cc12
InChIInChI=1S/C19H23N3O.C10H12N2O2.C2H6/c1-13-7-5-3-4-6-8-15(9-13)22-19-10-16-14(2)17(11-20)23-18(16)12-21-19;1-11-10(14)9-4-2-8(3-5-9)6-12-7-13;1-2/h4,6,10,12-13,15H,3,5,7-9H2,1-2H3,(H,21,22);2-5,7H,6H2,1H3,(H,11,14)(H,12,13);1-2H3/b6-4-;;
InChIKeyHIXGAJGUGVLQBX-XFUGJFOESA-N
XLogP6.26
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile with MolForge

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Related Compounds

2-cyano-N-[cyano(phenyl)methyl]-5-[(4,6-dimethylcyclohept-3-en-1-yl)amino]furo[2,3-c]pyridine-3-carboxamide
CID 172598814
6-[[(1S,3R)-3-methylcyclohexyl]amino]pyridine-3-carbonitrile
CID 93287060
4-cyano-N-(3-methylcyclohexyl)benzamide
CID 43244094
N-methyl-4-[[methyl-[2-[(1S,3S)-3-methylcyclohexyl]acetyl]amino]methyl]benzamide
CID 95349162
2-cyano-5-[(5-methyl-3-bicyclo[4.1.0]hept-6-enyl)amino]-N-[(6-oxo-1H-pyridin-2-yl)methyl]furo[2,3-c]pyridine-3-carboxamide
CID 172598848
6-(methylamino)-N-(3-methylcyclohexyl)pyridine-3-carboxamide
CID 62168135
4-[[(3-methylcyclohexyl)amino]methyl]benzamide
CID 43215986
N-methyl-4-[(oxan-2-ylmethylamino)methyl]benzamide
CID 54949437
N-methyl-4-[(thian-4-ylamino)methyl]benzamide
CID 43329353
4-(chloromethyl)-N-(3-methylcyclohexyl)benzamide
CID 43317913
4-[[(2-cyanocyclopentyl)amino]methyl]-N-methylbenzamide
CID 62961122
4-[[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]methyl]-N-methylbenzamide
CID 119127906

Frequently Asked Questions

What is the IUPAC name of ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile (CID 172598207) is ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile is CC.CNC(=O)c1ccc(CNC=O)cc1.Cc1c(C#N)oc2cnc(NC3C/C=C\CCCC(C)C3)cc12.
What is the InChIKey of ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile?
The InChIKey is HIXGAJGUGVLQBX-XFUGJFOESA-N. The full InChI is InChI=1S/C19H23N3O.C10H12N2O2.C2H6/c1-13-7-5-3-4-6-8-15(9-13)22-19-10-16-14(2)17(11-20)23-18(16)12-21-19;1-11-10(14)9-4-2-8(3-5-9)6-12-7-13;1-2/h4,6,10,12-13,15H,3,5,7-9H2,1-2H3,(H,21,22);2-5,7H,6H2,1H3,(H,11,14)(H,12,13);1-2H3/b6-4-;;.
What are the key properties of ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile?
ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile has a molecular weight of 531.70 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(formamidomethyl)-N-methylbenzamide;3-methyl-5-[[(3Z)-8-methylcyclonon-3-en-1-yl]amino]furo[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 172598207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).