4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide

C15H25N3O — CID 143501797

IUPAC4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide
SMILESC/C=C\C=C(/C=C\C)NC(=O)N1CCCN(C)CC1
InChIInChI=1S/C15H25N3O/c1-4-6-9-14(8-5-2)16-15(19)18-11-7-10-17(3)12-13-18/h4-6,8-9H,7,10-13H2,1-3H3,(H,16,19)/b6-4-,8-5-,14-9+
InChIKeyZABQNACUMQNKFU-KICHBQDWSA-N
MW263.39 g/mol
LogP2.37
Rot. Bonds3

About 4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide

4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide (PubChem CID 143501797) has the molecular formula C15H25N3O and a molecular weight of 263.39 g/mol. Its IUPAC name is 4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide
PubChem CID143501797
Molecular FormulaC15H25N3O
Molecular Weight263.39 g/mol
Exact Mass263.20
IUPAC Name4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide
SMILESC/C=C\C=C(/C=C\C)NC(=O)N1CCCN(C)CC1
InChIInChI=1S/C15H25N3O/c1-4-6-9-14(8-5-2)16-15(19)18-11-7-10-17(3)12-13-18/h4-6,8-9H,7,10-13H2,1-3H3,(H,16,19)/b6-4-,8-5-,14-9+
InChIKeyZABQNACUMQNKFU-KICHBQDWSA-N
XLogP2.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,4-dimethyl-1,4-diazepane-1-carboxamide
CID 59680276
2-ethyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 79803729
N-but-2-enoylaziridine-1-carboxamide
CID 175035959
ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one
CID 143859704
ethane;1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 142979179
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68992823
N-[(E)-N-[formyl(methyl)amino]-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboxamide
CID 155020937
(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 79010025
(2S)-2-amino-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 28745499
N-[(1Z,3E)-penta-1,3-dienyl]pyrrolidine-1-carboxamide
CID 6140892
2-ethyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pentanamide
CID 154930180

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide (CID 143501797) is 4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide is C/C=C\C=C(/C=C\C)NC(=O)N1CCCN(C)CC1.
What is the InChIKey of 4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is ZABQNACUMQNKFU-KICHBQDWSA-N. The full InChI is InChI=1S/C15H25N3O/c1-4-6-9-14(8-5-2)16-15(19)18-11-7-10-17(3)12-13-18/h4-6,8-9H,7,10-13H2,1-3H3,(H,16,19)/b6-4-,8-5-,14-9+.
What are the key properties of 4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide?
4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 263.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 143501797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).