ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate

C17H27NO3 — CID 101026614

IUPACethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate
SMILESCCOC(=O)N(Cc1ccccc1)C(CC(C)C)OCC
InChIInChI=1S/C17H27NO3/c1-5-20-16(12-14(3)4)18(17(19)21-6-2)13-15-10-8-7-9-11-15/h7-11,14,16H,5-6,12-13H2,1-4H3
InChIKeyCLKXJZXAGDULSP-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.05
Rot. Bonds8

About ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate

ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate (PubChem CID 101026614) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate.

Molecular Properties

Compound Nameethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate
PubChem CID101026614
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate
SMILESCCOC(=O)N(Cc1ccccc1)C(CC(C)C)OCC
InChIInChI=1S/C17H27NO3/c1-5-20-16(12-14(3)4)18(17(19)21-6-2)13-15-10-8-7-9-11-15/h7-11,14,16H,5-6,12-13H2,1-4H3
InChIKeyCLKXJZXAGDULSP-UHFFFAOYSA-N
XLogP4.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Encyprate
CID 17298
Ethyl benzylcarbamate
CID 75801
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
N-Benzyl-N-methylisobutyramide
CID 4278282
Tert-butyl N-benzyl-N-(2-hydroxyethyl)carbamate
CID 10753247
Ethyl 2-(benzyl((tert-butoxy)carbonyl)amino)acetate
CID 10565655
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
3-(Dimethylamino)butyl benzyl(methyl)carbamate
CID 44570008
3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-propionic acid ethyl ester
CID 81354

Frequently Asked Questions

What is the IUPAC name of ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate?
The IUPAC name of ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate (CID 101026614) is ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate.
What is the SMILES notation for ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate?
The canonical SMILES for ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate is CCOC(=O)N(Cc1ccccc1)C(CC(C)C)OCC.
What is the InChIKey of ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate?
The InChIKey is CLKXJZXAGDULSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-20-16(12-14(3)4)18(17(19)21-6-2)13-15-10-8-7-9-11-15/h7-11,14,16H,5-6,12-13H2,1-4H3.
What are the key properties of ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate?
ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate has a molecular weight of 293.41 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate is sourced from PubChem (CID 101026614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).