[(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate

C27H31NO3 — CID 102044079

IUPAC[(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate
SMILESCOc1ccccc1CCC[C@H](C)COC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H31NO3/c1-22(12-11-16-24-15-9-10-19-26(24)30-2)21-31-27(29)28(25-17-7-4-8-18-25)20-23-13-5-3-6-14-23/h3-10,13-15,17-19,22H,11-12,16,20-21H2,1-2H3/t22-/m0/s1
InChIKeyQTGKLOVKEJYGSS-QFIPXVFZSA-N
MW417.55 g/mol
LogP6.50
Rot. Bonds10

About [(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate

[(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate (PubChem CID 102044079) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate.

Molecular Properties

Compound Name[(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate
PubChem CID102044079
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name[(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate
SMILESCOc1ccccc1CCC[C@H](C)COC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H31NO3/c1-22(12-11-16-24-15-9-10-19-26(24)30-2)21-31-27(29)28(25-17-7-4-8-18-25)20-23-13-5-3-6-14-23/h3-10,13-15,17-19,22H,11-12,16,20-21H2,1-2H3/t22-/m0/s1
InChIKeyQTGKLOVKEJYGSS-QFIPXVFZSA-N
XLogP6.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate
CID 46939170
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4-(2-methoxyphenyl)-1-phenylbutan-1-ol
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(2R)-2-amino-N-benzyl-N-phenylpropanamide
CID 54996061
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
2-[benzyl(propan-2-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 18131526
2-amino-N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]acetamide;hydrochloride
CID 119309200
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
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1-(2-methoxyphenyl)-5-phenylpentan-2-ol
CID 62606153
1-(2-methoxyphenyl)-4-methylpentan-3-one
CID 58133956

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate?
The IUPAC name of [(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate (CID 102044079) is [(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate.
What is the SMILES notation for [(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate?
The canonical SMILES for [(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate is COc1ccccc1CCC[C@H](C)COC(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate?
The InChIKey is QTGKLOVKEJYGSS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31NO3/c1-22(12-11-16-24-15-9-10-19-26(24)30-2)21-31-27(29)28(25-17-7-4-8-18-25)20-23-13-5-3-6-14-23/h3-10,13-15,17-19,22H,11-12,16,20-21H2,1-2H3/t22-/m0/s1.
What are the key properties of [(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate?
[(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate has a molecular weight of 417.55 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(2-methoxyphenyl)-2-methylpentyl] N-benzyl-N-phenylcarbamate is sourced from PubChem (CID 102044079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).