benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate

C21H22N2O3 — CID 170463216

IUPACbenzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
SMILESCNC(=O)Cc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O3/c1-22-20(24)15-18-12-10-17(11-13-18)7-5-6-14-23-21(25)26-16-19-8-3-2-4-9-19/h2-4,8-13H,6,14-16H2,1H3,(H,22,24)(H,23,25)
InChIKeyTVVBJXBNYOGAHO-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.64
Rot. Bonds6

About benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate

benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate (PubChem CID 170463216) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
PubChem CID170463216
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namebenzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
SMILESCNC(=O)Cc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H22N2O3/c1-22-20(24)15-18-12-10-17(11-13-18)7-5-6-14-23-21(25)26-16-19-8-3-2-4-9-19/h2-4,8-13H,6,14-16H2,1H3,(H,22,24)(H,23,25)
InChIKeyTVVBJXBNYOGAHO-UHFFFAOYSA-N
XLogP2.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
(2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid
CID 90162908
(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170463080
1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170463321
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate
CID 58664814
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate (CID 170463216) is benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate is CNC(=O)Cc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate?
The InChIKey is TVVBJXBNYOGAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-22-20(24)15-18-12-10-17(11-13-18)7-5-6-14-23-21(25)26-16-19-8-3-2-4-9-19/h2-4,8-13H,6,14-16H2,1H3,(H,22,24)(H,23,25).
What are the key properties of benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate?
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate has a molecular weight of 350.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170463216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).