(4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate

C18H18N2O3 — CID 57179451

IUPAC(4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate
SMILESCOc1ccc(COC(=O)NC(C)(C#N)c2ccccc2)cc1
InChIInChI=1S/C18H18N2O3/c1-18(13-19,15-6-4-3-5-7-15)20-17(21)23-12-14-8-10-16(22-2)11-9-14/h3-11H,12H2,1-2H3,(H,20,21)
InChIKeyYBHGTXKKHDSKCR-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.36
Rot. Bonds5

About (4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate

(4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate (PubChem CID 57179451) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate
PubChem CID57179451
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate
SMILESCOc1ccc(COC(=O)NC(C)(C#N)c2ccccc2)cc1
InChIInChI=1S/C18H18N2O3/c1-18(13-19,15-6-4-3-5-7-15)20-17(21)23-12-14-8-10-16(22-2)11-9-14/h3-11H,12H2,1-2H3,(H,20,21)
InChIKeyYBHGTXKKHDSKCR-UHFFFAOYSA-N
XLogP3.36
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
2-chloro-N-[1-cyano-1-(4-methoxyphenyl)ethyl]benzamide
CID 139676098
1-cyano-N-[1-cyano-1-(4-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 141319599
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
(4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate
CID 139702002
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate
CID 129412139
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 10026366
benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
CID 118336450
benzyl N-[(3R)-3-(6-methoxynaphthalen-2-yl)-2-methylpent-4-en-2-yl]carbamate
CID 177449083
(4-methoxyphenyl)methyl N-(2-phenylethenyl)carbamate
CID 4271861

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate (CID 57179451) is (4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate is COc1ccc(COC(=O)NC(C)(C#N)c2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate?
The InChIKey is YBHGTXKKHDSKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-18(13-19,15-6-4-3-5-7-15)20-17(21)23-12-14-8-10-16(22-2)11-9-14/h3-11H,12H2,1-2H3,(H,20,21).
What are the key properties of (4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate?
(4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate has a molecular weight of 310.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate is sourced from PubChem (CID 57179451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).