5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide

C25H33N3O — CID 142929703

IUPAC5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide
SMILESC=C/C=c1/cc(NC(=O)C2=CCC=C(CN(C)CCCCCC)C=C2)cnc1=C
InChIInChI=1S/C25H33N3O/c1-5-7-8-9-16-28(4)19-21-12-10-13-22(15-14-21)25(29)27-24-17-23(11-6-2)20(3)26-18-24/h6,11-15,17-18H,2-3,5,7-10,16,19H2,1,4H3,(H,27,29)/b23-11-
InChIKeyNKMKUBCTARCWOT-KSEXSDGBSA-N
MW391.56 g/mol
LogP3.72
Rot. Bonds10

About 5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide

5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 142929703) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide
PubChem CID142929703
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide
SMILESC=C/C=c1/cc(NC(=O)C2=CCC=C(CN(C)CCCCCC)C=C2)cnc1=C
InChIInChI=1S/C25H33N3O/c1-5-7-8-9-16-28(4)19-21-12-10-13-22(15-14-21)25(29)27-24-17-23(11-6-2)20(3)26-18-24/h6,11-15,17-18H,2-3,5,7-10,16,19H2,1,4H3,(H,27,29)/b23-11-
InChIKeyNKMKUBCTARCWOT-KSEXSDGBSA-N
XLogP3.72
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide (CID 142929703) is 5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide is C=C/C=c1/cc(NC(=O)C2=CCC=C(CN(C)CCCCCC)C=C2)cnc1=C.
What is the InChIKey of 5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is NKMKUBCTARCWOT-KSEXSDGBSA-N. The full InChI is InChI=1S/C25H33N3O/c1-5-7-8-9-16-28(4)19-21-12-10-13-22(15-14-21)25(29)27-24-17-23(11-6-2)20(3)26-18-24/h6,11-15,17-18H,2-3,5,7-10,16,19H2,1,4H3,(H,27,29)/b23-11-.
What are the key properties of 5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide?
5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 391.56 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 142929703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).