tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate

C20H31NO3 — CID 66896979

IUPACtert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate
SMILESCOCCCc1ccc(C)c(CN(C(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C20H31NO3/c1-15-8-9-16(7-6-12-23-5)13-17(15)14-21(18-10-11-18)19(22)24-20(2,3)4/h8-9,13,18H,6-7,10-12,14H2,1-5H3
InChIKeyNEZKPGPUKCQGLJ-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.47
Rot. Bonds7

About tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate

tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate (PubChem CID 66896979) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate
PubChem CID66896979
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nametert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate
SMILESCOCCCc1ccc(C)c(CN(C(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C20H31NO3/c1-15-8-9-16(7-6-12-23-5)13-17(15)14-21(18-10-11-18)19(22)24-20(2,3)4/h8-9,13,18H,6-7,10-12,14H2,1-5H3
InChIKeyNEZKPGPUKCQGLJ-UHFFFAOYSA-N
XLogP4.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 68150312
Cambridge id 5423509
CID 756898
tert-Butyl 2-(p-tolyl)pyrrolidine-1-carboxylate
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1,1-Dimethylethyl 2-(2-methylphenyl)-1-pyrrolidinecarboxylate
CID 10611454
tert-Butyl 2-(o-tolyl)piperidine-1-carboxylate
CID 10778809
tert-butyl (2S)-2-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 15189983
Tert-butyl 5-(3-hydroxypropyl)-1,3-dihydroisoindole-2-carboxylate
CID 134859322
Tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate
CID 164900469
tert-butyl N-[(1R,2S)-2-fluorocyclopropyl]-N-(1-phenylethyl)carbamate
CID 14919288
tert-butyl N-[(1R,2R)-2-fluorocyclopropyl]-N-(1-phenylethyl)carbamate
CID 14919289
tert-butyl N-cyclopropyl-N-[[2,3-difluoro-5-(2-hydroxyethyl)phenyl]methyl]carbamate
CID 66899996
tert-butyl N-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-N-[[4-(2-hydroxyethyl)phenyl]methyl]carbamate
CID 67166103

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate (CID 66896979) is tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate is COCCCc1ccc(C)c(CN(C(=O)OC(C)(C)C)C2CC2)c1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate?
The InChIKey is NEZKPGPUKCQGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-15-8-9-16(7-6-12-23-5)13-17(15)14-21(18-10-11-18)19(22)24-20(2,3)4/h8-9,13,18H,6-7,10-12,14H2,1-5H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate?
tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate has a molecular weight of 333.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 66896979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).