(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one

C21H31N3O — CID 155705822

IUPAC(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one
SMILESC=C/C=N/C=C(\C)CN(C)CC1=C/C(=C/CC)C(=C(C)C)CNC1=O
InChIInChI=1S/C21H31N3O/c1-7-9-18-11-19(21(25)23-13-20(18)16(3)4)15-24(6)14-17(5)12-22-10-8-2/h8-12H,2,7,13-15H2,1,3-6H3,(H,23,25)/b17-12+,18-9-,22-10+
InChIKeyCNEVXCVHXRHVMN-UVCPEYSASA-N
MW341.50 g/mol
LogP3.81
Rot. Bonds7

About (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one

(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one (PubChem CID 155705822) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one.

Molecular Properties

Compound Name(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one
PubChem CID155705822
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one
SMILESC=C/C=N/C=C(\C)CN(C)CC1=C/C(=C/CC)C(=C(C)C)CNC1=O
InChIInChI=1S/C21H31N3O/c1-7-9-18-11-19(21(25)23-13-20(18)16(3)4)15-24(6)14-17(5)12-22-10-8-2/h8-12H,2,7,13-15H2,1,3-6H3,(H,23,25)/b17-12+,18-9-,22-10+
InChIKeyCNEVXCVHXRHVMN-UVCPEYSASA-N
XLogP3.81
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one with MolForge

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Related Compounds

Methyl-[6-[1-methyl-4-[5-(methylamino)penta-2,4-dienylidene]-5-oxopyrrolidin-2-ylidene]hexa-2,4-dienylidene]azanium
CID 53979303
N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide
CID 137427714
(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one;prop-1-yne
CID 155705821
N-(3-methylbutyl)-4H-azepine-5-carboxamide
CID 156733129
5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]iminoethyl]-N,N-dimethylcyclohepta-1,4,6-triene-1-carboxamide
CID 173773096
N-[1-[(Z)-1-amino-2-(methylamino)ethenyl]iminopropan-2-yl]-2-chloro-N-methyl-7-(propylideneamino)cyclohepta-1,3,5-triene-1-carboxamide
CID 173817999
(Z)-N-(4-aminobutyl)-2-methylidene-5-methyliminopent-3-enamide
CID 178020094
1-Methyl-3-[5-(methylamino)penta-2,4-dienylidene]-5-(6-methyliminohexa-2,4-dienylidene)pyrrolidin-2-one
CID 136051278

Frequently Asked Questions

What is the IUPAC name of (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one?
The IUPAC name of (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one (CID 155705822) is (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one.
What is the SMILES notation for (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one?
The canonical SMILES for (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one is C=C/C=N/C=C(\C)CN(C)CC1=C/C(=C/CC)C(=C(C)C)CNC1=O.
What is the InChIKey of (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one?
The InChIKey is CNEVXCVHXRHVMN-UVCPEYSASA-N. The full InChI is InChI=1S/C21H31N3O/c1-7-9-18-11-19(21(25)23-13-20(18)16(3)4)15-24(6)14-17(5)12-22-10-8-2/h8-12H,2,7,13-15H2,1,3-6H3,(H,23,25)/b17-12+,18-9-,22-10+.
What are the key properties of (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one?
(4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one has a molecular weight of 341.50 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-[[methyl-[(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enyl]amino]methyl]-3-propan-2-ylidene-4-propylidene-1,2-dihydroazepin-7-one is sourced from PubChem (CID 155705822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).