4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide

C16H22N2O2 — CID 166830972

IUPAC4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC1=C(NC(=O)C2=CC=C(CN)CC2)CCC(C=O)C1
InChIInChI=1S/C16H22N2O2/c1-11-8-13(10-19)4-7-15(11)18-16(20)14-5-2-12(9-17)3-6-14/h2,5,10,13H,3-4,6-9,17H2,1H3,(H,18,20)
InChIKeyXJTKYUURHQEDTF-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.98
Rot. Bonds4

About 4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide

4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 166830972) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID166830972
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC1=C(NC(=O)C2=CC=C(CN)CC2)CCC(C=O)C1
InChIInChI=1S/C16H22N2O2/c1-11-8-13(10-19)4-7-15(11)18-16(20)14-5-2-12(9-17)3-6-14/h2,5,10,13H,3-4,6-9,17H2,1H3,(H,18,20)
InChIKeyXJTKYUURHQEDTF-UHFFFAOYSA-N
XLogP1.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide with MolForge

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Related Compounds

1-butyl-5-ethyl-N-(2-formylcyclohexyl)-2-oxo-6-propylpyridine-3-carboxamide
CID 87851268
(2E,4E)-N-cyclohexyl-5-[3-(3-oxopropyl)piperidin-1-yl]-2-prop-1-en-2-ylhepta-2,4,6-trienamide
CID 89049855
2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide
CID 145371487
(9Z)-9-[5-[(3Z)-hexa-1,3-dienyl]-6-methylidene-2-oxopiperidin-3-ylidene]-6-methyl-5-methylidenenon-6-enal
CID 155393200
2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide
CID 163578008
4-formyl-N-(2-propylpentyl)cyclohexa-1,3-diene-1-carboxamide
CID 142176897
5-methyl-3-piperidin-4-yl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 176655171

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide (CID 166830972) is 4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide is CC1=C(NC(=O)C2=CC=C(CN)CC2)CCC(C=O)C1.
What is the InChIKey of 4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is XJTKYUURHQEDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-8-13(10-19)4-7-15(11)18-16(20)14-5-2-12(9-17)3-6-14/h2,5,10,13H,3-4,6-9,17H2,1H3,(H,18,20).
What are the key properties of 4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide?
4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(4-formyl-2-methylcyclohexen-1-yl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 166830972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).