benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate

C32H40N2O5 — CID 140970992

IUPACbenzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate
SMILESO=C(NC1CCC(=CCOCC=C2CCC(NC(=O)OCc3ccccc3)CC2)CC1)OCc1ccccc1
InChIInChI=1S/C32H40N2O5/c35-31(38-23-27-7-3-1-4-8-27)33-29-15-11-25(12-16-29)19-21-37-22-20-26-13-17-30(18-14-26)34-32(36)39-24-28-9-5-2-6-10-28/h1-10,19-20,29-30H,11-18,21-24H2,(H,33,35)(H,34,36)/b25-19-,26-20-
InChIKeyMFMCVCSGQNYWRO-DQIQZUARSA-N
MW532.68 g/mol
LogP6.59
Rot. Bonds10

About benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate

benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate (PubChem CID 140970992) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate
PubChem CID140970992
Molecular FormulaC32H40N2O5
Molecular Weight532.68 g/mol
Exact Mass532.29
IUPAC Namebenzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate
SMILESO=C(NC1CCC(=CCOCC=C2CCC(NC(=O)OCc3ccccc3)CC2)CC1)OCc1ccccc1
InChIInChI=1S/C32H40N2O5/c35-31(38-23-27-7-3-1-4-8-27)33-29-15-11-25(12-16-29)19-21-37-22-20-26-13-17-30(18-14-26)34-32(36)39-24-28-9-5-2-6-10-28/h1-10,19-20,29-30H,11-18,21-24H2,(H,33,35)(H,34,36)/b25-19-,26-20-
InChIKeyMFMCVCSGQNYWRO-DQIQZUARSA-N
XLogP6.59
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
[4-(phenylmethoxycarbonylamino)cyclohexyl]methylazanium
CID 86306720
2-phenylmethoxyethyl N-cyclopropylcarbamate
CID 141440519
benzyl N-(2-aminospiro[2.5]octan-6-yl)carbamate
CID 130138434
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl N-(3-amino-4-hydroxycyclohexyl)carbamate
CID 130143236
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate (CID 140970992) is benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate is O=C(NC1CCC(=CCOCC=C2CCC(NC(=O)OCc3ccccc3)CC2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate?
The InChIKey is MFMCVCSGQNYWRO-DQIQZUARSA-N. The full InChI is InChI=1S/C32H40N2O5/c35-31(38-23-27-7-3-1-4-8-27)33-29-15-11-25(12-16-29)19-21-37-22-20-26-13-17-30(18-14-26)34-32(36)39-24-28-9-5-2-6-10-28/h1-10,19-20,29-30H,11-18,21-24H2,(H,33,35)(H,34,36)/b25-19-,26-20-.
What are the key properties of benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate?
benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate has a molecular weight of 532.68 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate is sourced from PubChem (CID 140970992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).