but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

C20H21N3O3 — CID 87927230

IUPACbut-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESC=CCCOC(=O)NC(Cc1ccc2ccccc2c1)C(=O)N(C)C#N
InChIInChI=1S/C20H21N3O3/c1-3-4-11-26-20(25)22-18(19(24)23(2)14-21)13-15-9-10-16-7-5-6-8-17(16)12-15/h3,5-10,12,18H,1,4,11,13H2,2H3,(H,22,25)
InChIKeyQAMXUIVAUNDGJX-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.99
Rot. Bonds7

About but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (PubChem CID 87927230) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebut-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
PubChem CID87927230
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namebut-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESC=CCCOC(=O)NC(Cc1ccc2ccccc2c1)C(=O)N(C)C#N
InChIInChI=1S/C20H21N3O3/c1-3-4-11-26-20(25)22-18(19(24)23(2)14-21)13-15-9-10-16-7-5-6-8-17(16)12-15/h3,5-10,12,18H,1,4,11,13H2,2H3,(H,22,25)
InChIKeyQAMXUIVAUNDGJX-UHFFFAOYSA-N
XLogP2.99
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 87927155
4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 87927939
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
tert-butyl N-[(2R)-1-(diethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 11624892
butyl N-(1-naphthalen-2-yl-3-oxopropan-2-yl)carbamate
CID 151598616
benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74348646
butyl (2S)-2-acetamido-3-naphthalen-2-ylpropanoate
CID 102138109
N-cyano-N-ethyl-2-[(4-methoxyphenyl)sulfonylamino]-3-naphthalen-2-ylpropanamide
CID 87927472
cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87926752
N-cyano-N-ethyl-3-naphthalen-2-yl-2-[(2-phenylcyclopropyl)carbamoylamino]propanamide
CID 87927831
(2S)-N-[(1R)-1-amino-2-oxopropyl]-2-methyl-3-naphthalen-2-ylpropanamide
CID 71163130
methyl (2R)-2-(4-hydroxybutanoylamino)-3-naphthalen-2-ylpropanoate
CID 170714861

Frequently Asked Questions

What is the IUPAC name of but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (CID 87927230) is but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is C=CCCOC(=O)NC(Cc1ccc2ccccc2c1)C(=O)N(C)C#N.
What is the InChIKey of but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is QAMXUIVAUNDGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-4-11-26-20(25)22-18(19(24)23(2)14-21)13-15-9-10-16-7-5-6-8-17(16)12-15/h3,5-10,12,18H,1,4,11,13H2,2H3,(H,22,25).
What are the key properties of but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 351.41 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl N-[1-[cyano(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87927230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).