benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate

C20H28N2O2 — CID 142945446

IUPACbenzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate
SMILESC/C=C\C=C(/CC)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H28N2O2/c1-3-5-12-19(4-2)21-13-9-14-22(16-15-21)20(23)24-17-18-10-7-6-8-11-18/h3,5-8,10-12H,4,9,13-17H2,1-2H3/b5-3-,19-12+
InChIKeyOMOLLNUARRHDML-JIYMZONUSA-N
MW328.46 g/mol
LogP4.20
Rot. Bonds5

About benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate

benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate (PubChem CID 142945446) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate
PubChem CID142945446
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Namebenzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate
SMILESC/C=C\C=C(/CC)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H28N2O2/c1-3-5-12-19(4-2)21-13-9-14-22(16-15-21)20(23)24-17-18-10-7-6-8-11-18/h3,5-8,10-12H,4,9,13-17H2,1-2H3/b5-3-,19-12+
InChIKeyOMOLLNUARRHDML-JIYMZONUSA-N
XLogP4.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-propanethioylpiperazine-1-carboxylate
CID 123985918
2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
CID 167730556
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
CID 90862168
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799289
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate (CID 142945446) is benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate is C/C=C\C=C(/CC)N1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is OMOLLNUARRHDML-JIYMZONUSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-5-12-19(4-2)21-13-9-14-22(16-15-21)20(23)24-17-18-10-7-6-8-11-18/h3,5-8,10-12H,4,9,13-17H2,1-2H3/b5-3-,19-12+.
What are the key properties of benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate?
benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 142945446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).