ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate

C15H22N3O2+ — CID 6949920

IUPACethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate
SMILESCCOC(=O)NN=C1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C15H21N3O2/c1-2-20-15(19)17-16-14-8-10-18(11-9-14)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,17,19)/p+1
InChIKeyRRRQTCVPAYFPQF-UHFFFAOYSA-O
MW276.36 g/mol
LogP0.97
Rot. Bonds4

About ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate

ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate (PubChem CID 6949920) has the molecular formula C15H22N3O2+ and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate
PubChem CID6949920
Molecular FormulaC15H22N3O2+
Molecular Weight276.36 g/mol
Exact Mass276.17
IUPAC Nameethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate
SMILESCCOC(=O)NN=C1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C15H21N3O2/c1-2-20-15(19)17-16-14-8-10-18(11-9-14)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,17,19)/p+1
InChIKeyRRRQTCVPAYFPQF-UHFFFAOYSA-O
XLogP0.97
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide
CID 7800597
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide
CID 8518183
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-cyanophenoxy)acetamide
CID 9316593
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide
CID 9078378
N-[(1-ethylpiperidin-1-ium-4-ylidene)amino]benzamide
CID 7675163
benzyl N-(oxan-4-ylideneamino)carbamate
CID 155765609
[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate
CID 7393200
(NZ)-N-(1-benzylpyrrolidin-1-ium-3-ylidene)hydroxylamine
CID 7290410
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
ethyl N-[(E)-[3-methyl-2-(2-phenylethylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162671
benzene;ethyl N-benzylcarbamate
CID 67715166
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate?
The IUPAC name of ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate (CID 6949920) is ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate.
What is the SMILES notation for ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate?
The canonical SMILES for ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate is CCOC(=O)NN=C1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate?
The InChIKey is RRRQTCVPAYFPQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3O2/c1-2-20-15(19)17-16-14-8-10-18(11-9-14)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,17,19)/p+1.
What are the key properties of ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate?
ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate has a molecular weight of 276.36 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate is sourced from PubChem (CID 6949920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).