benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane

C32H46N2O4 — CID 158077262

IUPACbenzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane
SMILESC.C.C=CCCN(CCC=C)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC=CCC1
InChIInChI=1S/C16H21NO2.C14H17NO2.2CH4/c1-3-5-12-17(13-6-4-2)16(18)19-14-15-10-8-7-9-11-15;16-14(15-10-6-1-2-7-11-15)17-12-13-8-4-3-5-9-13;;/h3-4,7-11H,1-2,5-6,12-14H2;1-5,8-9H,6-7,10-12H2;2*1H4
InChIKeyFMNGQSZCSCLMNQ-UHFFFAOYSA-N
MW522.73 g/mol
LogP8.02
Rot. Bonds10

About benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane

benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane (PubChem CID 158077262) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane.

Molecular Properties

Compound Namebenzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane
PubChem CID158077262
Molecular FormulaC32H46N2O4
Molecular Weight522.73 g/mol
Exact Mass522.35
IUPAC Namebenzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane
SMILESC.C.C=CCCN(CCC=C)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC=CCC1
InChIInChI=1S/C16H21NO2.C14H17NO2.2CH4/c1-3-5-12-17(13-6-4-2)16(18)19-14-15-10-8-7-9-11-15;16-14(15-10-6-1-2-7-11-15)17-12-13-8-4-3-5-9-13;;/h3-4,7-11H,1-2,5-6,12-14H2;1-5,8-9H,6-7,10-12H2;2*1H4
InChIKeyFMNGQSZCSCLMNQ-UHFFFAOYSA-N
XLogP8.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
benzyl aziridine-1-carboxylate;silane
CID 158496499
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
benzyl 4-(3-oxopropyl)piperazine-1-carboxylate
CID 87851629
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253

Frequently Asked Questions

What is the IUPAC name of benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane?
The IUPAC name of benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane (CID 158077262) is benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane.
What is the SMILES notation for benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane?
The canonical SMILES for benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane is C.C.C=CCCN(CCC=C)C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC=CCC1.
What is the InChIKey of benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane?
The InChIKey is FMNGQSZCSCLMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.C14H17NO2.2CH4/c1-3-5-12-17(13-6-4-2)16(18)19-14-15-10-8-7-9-11-15;16-14(15-10-6-1-2-7-11-15)17-12-13-8-4-3-5-9-13;;/h3-4,7-11H,1-2,5-6,12-14H2;1-5,8-9H,6-7,10-12H2;2*1H4.
What are the key properties of benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane?
benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane has a molecular weight of 522.73 g/mol, XLogP of 8.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N,N-bis(but-3-enyl)carbamate;benzyl 2,3,6,7-tetrahydroazepine-1-carboxylate;methane is sourced from PubChem (CID 158077262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).