benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate

C19H25NO2 — CID 102321916

IUPACbenzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate
SMILESC=C=CCC1(CNC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C19H25NO2/c1-2-3-12-19(13-8-5-9-14-19)16-20-18(21)22-15-17-10-6-4-7-11-17/h3-4,6-7,10-11H,1,5,8-9,12-16H2,(H,20,21)
InChIKeyBOOWZAQTCVAZJT-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.59
Rot. Bonds6

About benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate

benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate (PubChem CID 102321916) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate
PubChem CID102321916
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Namebenzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate
SMILESC=C=CCC1(CNC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C19H25NO2/c1-2-3-12-19(13-8-5-9-14-19)16-20-18(21)22-15-17-10-6-4-7-11-17/h3-4,6-7,10-11H,1,5,8-9,12-16H2,(H,20,21)
InChIKeyBOOWZAQTCVAZJT-UHFFFAOYSA-N
XLogP4.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate?
The IUPAC name of benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate (CID 102321916) is benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate?
The canonical SMILES for benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate is C=C=CCC1(CNC(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate?
The InChIKey is BOOWZAQTCVAZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-2-3-12-19(13-8-5-9-14-19)16-20-18(21)22-15-17-10-6-4-7-11-17/h3-4,6-7,10-11H,1,5,8-9,12-16H2,(H,20,21).
What are the key properties of benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate?
benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate has a molecular weight of 299.41 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1-buta-2,3-dienylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 102321916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).