[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate

C14H23N3O3 — CID 156733131

IUPAC[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate
SMILESC/C=C\C/C(=C\C=N\COC(N)=O)C(=O)NCC(C)C
InChIInChI=1S/C14H23N3O3/c1-4-5-6-12(13(18)17-9-11(2)3)7-8-16-10-20-14(15)19/h4-5,7-8,11H,6,9-10H2,1-3H3,(H2,15,19)(H,17,18)/b5-4-,12-7+,16-8+
InChIKeyDFJMZLKUBDDNDL-KJWBULNLSA-N
MW281.36 g/mol
LogP1.77
Rot. Bonds8

About [(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate

[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate (PubChem CID 156733131) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is [(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate.

Molecular Properties

Compound Name[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate
PubChem CID156733131
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate
SMILESC/C=C\C/C(=C\C=N\COC(N)=O)C(=O)NCC(C)C
InChIInChI=1S/C14H23N3O3/c1-4-5-6-12(13(18)17-9-11(2)3)7-8-16-10-20-14(15)19/h4-5,7-8,11H,6,9-10H2,1-3H3,(H2,15,19)(H,17,18)/b5-4-,12-7+,16-8+
InChIKeyDFJMZLKUBDDNDL-KJWBULNLSA-N
XLogP1.77
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide
CID 130374595
N-(3-methylbutyl)-4H-azepine-5-carboxamide
CID 156733129
ethane;[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate;5-propylcyclohexa-1,3-diene
CID 156733130
3-[[(E)-5-(carbamoyloxymethylimino)-2-prop-2-enylpent-2-enoyl]amino]propanoic acid
CID 173940053
3-[[(E,5E)-5-(carbamoyloxymethylimino)-2-prop-2-enylpent-2-enoyl]amino]propanoic acid
CID 156334879

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate?
The IUPAC name of [(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate (CID 156733131) is [(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate.
What is the SMILES notation for [(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate?
The canonical SMILES for [(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate is C/C=C\C/C(=C\C=N\COC(N)=O)C(=O)NCC(C)C.
What is the InChIKey of [(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate?
The InChIKey is DFJMZLKUBDDNDL-KJWBULNLSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-5-6-12(13(18)17-9-11(2)3)7-8-16-10-20-14(15)19/h4-5,7-8,11H,6,9-10H2,1-3H3,(H2,15,19)(H,17,18)/b5-4-,12-7+,16-8+.
What are the key properties of [(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate?
[(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate has a molecular weight of 281.36 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2E,5Z)-3-(2-methylpropylcarbamoyl)hepta-2,5-dienylidene]amino]methyl carbamate is sourced from PubChem (CID 156733131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).