[(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate

C20H33NO3 — CID 101176545

IUPAC[(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate
SMILESCCCCC[C@H](OC(=O)N(C(C)C)C(C)C)c1ccccc1OC
InChIInChI=1S/C20H33NO3/c1-7-8-9-14-19(17-12-10-11-13-18(17)23-6)24-20(22)21(15(2)3)16(4)5/h10-13,15-16,19H,7-9,14H2,1-6H3/t19-/m0/s1
InChIKeyJBBFXTJDIAPSOS-IBGZPJMESA-N
MW335.49 g/mol
LogP5.57
Rot. Bonds9

About [(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate

[(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate (PubChem CID 101176545) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is [(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate
PubChem CID101176545
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name[(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate
SMILESCCCCC[C@H](OC(=O)N(C(C)C)C(C)C)c1ccccc1OC
InChIInChI=1S/C20H33NO3/c1-7-8-9-14-19(17-12-10-11-13-18(17)23-6)24-20(22)21(15(2)3)16(4)5/h10-13,15-16,19H,7-9,14H2,1-6H3/t19-/m0/s1
InChIKeyJBBFXTJDIAPSOS-IBGZPJMESA-N
XLogP5.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.57
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

[(1S)-1-(2-methoxyphenyl)-3,3-dimethylbutyl] N,N-di(propan-2-yl)carbamate
CID 101176549
1-(1-ethoxypentyl)-2-methoxybenzene
CID 141341766
pentadecan-5-yl 2-methoxybenzoate
CID 531554
tetradecan-4-yl 2-methoxybenzoate
CID 531550
[(2S)-2-[di(propan-2-yl)carbamoyloxy]-2-phenylethyl] N,N-di(propan-2-yl)carbamate
CID 102588636
4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate
CID 91712383
1-(2-methoxyphenyl)-N-methylhexan-1-amine
CID 62608289
N-[1-(2-methoxyphenyl)ethyl]octan-2-amine
CID 43129932
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
2-[1-(2-hydroxy-3-methoxyphenyl)dodecyl]-6-methoxyphenol
CID 167458062
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
bis(1-phenyloctyl) carbonate
CID 67179048

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate (CID 101176545) is [(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate is CCCCC[C@H](OC(=O)N(C(C)C)C(C)C)c1ccccc1OC.
What is the InChIKey of [(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is JBBFXTJDIAPSOS-IBGZPJMESA-N. The full InChI is InChI=1S/C20H33NO3/c1-7-8-9-14-19(17-12-10-11-13-18(17)23-6)24-20(22)21(15(2)3)16(4)5/h10-13,15-16,19H,7-9,14H2,1-6H3/t19-/m0/s1.
What are the key properties of [(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate?
[(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 335.49 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-methoxyphenyl)hexyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 101176545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).