N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide

C19H25N3O — CID 137427714

IUPACN-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide
SMILESC=C/C(=C\C=C\CNC(=O)C1=CCC=CN=C1)N(C=C)C(C)C
InChIInChI=1S/C19H25N3O/c1-5-18(22(6-2)16(3)4)12-8-10-14-21-19(23)17-11-7-9-13-20-15-17/h5-6,8-13,15-16H,1-2,7,14H2,3-4H3,(H,21,23)/b10-8+,18-12+
InChIKeyBTSDIMOYBIFJIH-KWKAUDIHSA-N
MW311.43 g/mol
LogP3.50
Rot. Bonds8

About N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide

N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide (PubChem CID 137427714) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide.

Molecular Properties

Compound NameN-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide
PubChem CID137427714
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC NameN-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide
SMILESC=C/C(=C\C=C\CNC(=O)C1=CCC=CN=C1)N(C=C)C(C)C
InChIInChI=1S/C19H25N3O/c1-5-18(22(6-2)16(3)4)12-8-10-14-21-19(23)17-11-7-9-13-20-15-17/h5-6,8-13,15-16H,1-2,7,14H2,3-4H3,(H,21,23)/b10-8+,18-12+
InChIKeyBTSDIMOYBIFJIH-KWKAUDIHSA-N
XLogP3.50
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-but-2-en-2-yl-N-[(E)-2-(propylideneamino)pent-1-enyl]hexa-2,4-dienamide
CID 123513841
(Z)-N-ethyl-2-methylidene-4-(methylideneamino)-5-[prop-2-enoyl-[(E)-prop-1-enyl]amino]pent-3-enamide
CID 124182770
molecular hydrogen;N-pentyl-3H-azepine-4-carboxamide
CID 142213042
butane;(E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide;ethane
CID 142583890
(E)-N-[(3E,5Z)-3,7-dimethylocta-3,5,7-trien-2-yl]-3-(2-fluoro-6-methylcyclohepta-2,4,6-trien-1-yl)prop-2-enamide;N-[(Z)-2-(ethylideneamino)ethenyl]propan-2-imine
CID 142901995
ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide
CID 142929702
7-Methyl-2,7-dihydropyrido[3,4-c]azepin-1-one
CID 143017382
1-[2-[[(Z)-2-(methyliminomethyl)but-2-enyl]amino]-2-oxoethyl]-6-oxo-N-propan-2-ylpyridine-3-carboxamide
CID 143484389
ethane;7-[(E)-1-iminobut-2-en-2-yl]-4-methyl-6-[(Z)-prop-1-enyl]-2,3-dihydro-1H-1,4-diazepin-5-one
CID 144122603
(E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide
CID 153398210
(7S)-7-methyl-2,7-dihydropyrido[3,4-c]azepin-1-one
CID 164140042
ethane;(E,2E)-2-ethylidene-4-methyl-N-[(Z)-2-(propylideneamino)but-2-enyl]hex-3-enamide
CID 164526353

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide?
The IUPAC name of N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide (CID 137427714) is N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide.
What is the SMILES notation for N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide?
The canonical SMILES for N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide is C=C/C(=C\C=C\CNC(=O)C1=CCC=CN=C1)N(C=C)C(C)C.
What is the InChIKey of N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide?
The InChIKey is BTSDIMOYBIFJIH-KWKAUDIHSA-N. The full InChI is InChI=1S/C19H25N3O/c1-5-18(22(6-2)16(3)4)12-8-10-14-21-19(23)17-11-7-9-13-20-15-17/h5-6,8-13,15-16H,1-2,7,14H2,3-4H3,(H,21,23)/b10-8+,18-12+.
What are the key properties of N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide?
N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide is sourced from PubChem (CID 137427714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).