(2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate

C21H25N3O2 — CID 22948519

IUPAC(2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CC#N)c2ccccc2)c(C)c1
InChIInChI=1S/C21H25N3O2/c1-4-24(5-2)18-11-12-19(16(3)15-18)23-21(25)26-20(13-14-22)17-9-7-6-8-10-17/h6-12,15,20H,4-5,13H2,1-3H3,(H,23,25)
InChIKeyFXUYZYNQKUFPQR-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.04
Rot. Bonds7

About (2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate

(2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22948519) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name(2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22948519
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CC#N)c2ccccc2)c(C)c1
InChIInChI=1S/C21H25N3O2/c1-4-24(5-2)18-11-12-19(16(3)15-18)23-21(25)26-20(13-14-22)17-9-7-6-8-10-17/h6-12,15,20H,4-5,13H2,1-3H3,(H,23,25)
InChIKeyFXUYZYNQKUFPQR-UHFFFAOYSA-N
XLogP5.04
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22086014
[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22955870
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
1-(4-butan-2-ylphenyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23514727
1-(4-methoxyphenyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22889588
N-[4-(diethylamino)-2-methylphenyl]-N'-(1-phenylethyl)propanediamide
CID 108946023
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
N-[4-(diethylamino)-2-methylphenyl]-N'-ethyl-N'-phenyloxamide
CID 108518693
N-[4-(diethylamino)-2-methylphenyl]-3-(1-phenylethylamino)propanamide
CID 109020375
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(1-phenylethyl)prop-2-enamide
CID 108840164
1-[4-(methanesulfonamido)phenyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22955785
formaldehyde;[1-(furan-2-yl)-3-(4-methylphenyl)propyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 142101970

Frequently Asked Questions

What is the IUPAC name of (2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of (2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22948519) is (2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for (2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for (2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC(CC#N)c2ccccc2)c(C)c1.
What is the InChIKey of (2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is FXUYZYNQKUFPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-24(5-2)18-11-12-19(16(3)15-18)23-21(25)26-20(13-14-22)17-9-7-6-8-10-17/h6-12,15,20H,4-5,13H2,1-3H3,(H,23,25).
What are the key properties of (2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate?
(2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 351.45 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22948519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).