benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate

C19H27N3O3 — CID 178015531

IUPACbenzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate
SMILESO=C1CCC(CN2CCN(NC(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C19H27N3O3/c23-18-8-6-16(7-9-18)14-21-10-12-22(13-11-21)20-19(24)25-15-17-4-2-1-3-5-17/h1-5,16H,6-15H2,(H,20,24)
InChIKeyGNQLXNLAYITTMB-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.20
Rot. Bonds5

About benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate

benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate (PubChem CID 178015531) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate
PubChem CID178015531
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namebenzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate
SMILESO=C1CCC(CN2CCN(NC(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C19H27N3O3/c23-18-8-6-16(7-9-18)14-21-10-12-22(13-11-21)20-19(24)25-15-17-4-2-1-3-5-17/h1-5,16H,6-15H2,(H,20,24)
InChIKeyGNQLXNLAYITTMB-UHFFFAOYSA-N
XLogP2.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-(hydroxymethyl)piperidin-1-yl]carbamate
CID 70001359
benzyl N-piperidin-1-ylcarbamate
CID 3770567
benzyl N-morpholin-4-ylcarbamate
CID 54530052
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67385153
benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701
benzyl N-(3-methyl-2-oxopyrrolidin-1-yl)carbamate
CID 142686374
(2R)-1-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 91667012
benzyl N-[1-(cyclopropylmethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545085
benzyl N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)anilino]cyclohexyl]methyl]piperidin-1-yl]carbamate
CID 178015590
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[1-(cyclobutylmethyl)-5-ethylpiperidin-3-yl]carbamate
CID 112545097

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate?
The IUPAC name of benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate (CID 178015531) is benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate?
The canonical SMILES for benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate is O=C1CCC(CN2CCN(NC(=O)OCc3ccccc3)CC2)CC1.
What is the InChIKey of benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate?
The InChIKey is GNQLXNLAYITTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-18-8-6-16(7-9-18)14-21-10-12-22(13-11-21)20-19(24)25-15-17-4-2-1-3-5-17/h1-5,16H,6-15H2,(H,20,24).
What are the key properties of benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate?
benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate has a molecular weight of 345.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(4-oxocyclohexyl)methyl]piperazin-1-yl]carbamate is sourced from PubChem (CID 178015531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).