benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate

C20H21N3O3 — CID 78769011

IUPACbenzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H21N3O3/c1-14(2)18(19(24)22-17-10-6-9-16(11-17)12-21)23-20(25)26-13-15-7-4-3-5-8-15/h3-11,14,18H,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyHDYWHULWFOXXHQ-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.45
Rot. Bonds6

About benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 78769011) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID78769011
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namebenzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H21N3O3/c1-14(2)18(19(24)22-17-10-6-9-16(11-17)12-21)23-20(25)26-13-15-7-4-3-5-8-15/h3-11,14,18H,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyHDYWHULWFOXXHQ-UHFFFAOYSA-N
XLogP3.45
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7533554
(2S)-N-(3-cyanophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 8927212
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55939827
benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate
CID 9068605
N-(3-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187553
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
CID 126005874
benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 34596309
(2R)-N-(3-cyanophenyl)-2-(4-phenylmethoxyphenoxy)propanamide
CID 7950503
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616983

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 78769011) is benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HDYWHULWFOXXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14(2)18(19(24)22-17-10-6-9-16(11-17)12-21)23-20(25)26-13-15-7-4-3-5-8-15/h3-11,14,18H,13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 351.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 78769011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).