2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate

C24H34N4O4S — CID 142101891

IUPAC2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESC=c1nc(CCOC(=O)Nc2ccc(N(CC)CC)cc2C)n(C)/c1=C/C=C(\C)S(C)(=O)=O
InChIInChI=1S/C24H34N4O4S/c1-8-28(9-2)20-11-12-21(17(3)16-20)26-24(29)32-15-14-23-25-19(5)22(27(23)6)13-10-18(4)33(7,30)31/h10-13,16H,5,8-9,14-15H2,1-4,6-7H3,(H,26,29)/b18-10+,22-13+
InChIKeyCOLJFOURLJOUCM-ITRFBGBKSA-N
MW474.63 g/mol
LogP2.51
Rot. Bonds9

About 2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate

2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 142101891) has the molecular formula C24H34N4O4S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID142101891
Molecular FormulaC24H34N4O4S
Molecular Weight474.63 g/mol
Exact Mass474.23
IUPAC Name2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESC=c1nc(CCOC(=O)Nc2ccc(N(CC)CC)cc2C)n(C)/c1=C/C=C(\C)S(C)(=O)=O
InChIInChI=1S/C24H34N4O4S/c1-8-28(9-2)20-11-12-21(17(3)16-20)26-24(29)32-15-14-23-25-19(5)22(27(23)6)13-10-18(4)33(7,30)31/h10-13,16H,5,8-9,14-15H2,1-4,6-7H3,(H,26,29)/b18-10+,22-13+
InChIKeyCOLJFOURLJOUCM-ITRFBGBKSA-N
XLogP2.51
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dichloro-1-methylbenzimidazol-2-yl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate;2-(1,6-dimethylbenzimidazol-2-yl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate;2-(1-methylbenzimidazol-2-yl)ethyl N-(2,4-dimethylphenyl)carbamate
CID 91236754
2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23399598
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948513
2-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22964746
2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate
CID 20734194
2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22948506
2-(5-chloro-1,3-oxazol-2-yl)ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 59085227
[3-(4-amino-N-ethylanilino)-3-methyliminopropyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 142102341
(4-formylphenyl)methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22095187
2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate
CID 20734197
ethyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001689

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of 2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 142101891) is 2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for 2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for 2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate is C=c1nc(CCOC(=O)Nc2ccc(N(CC)CC)cc2C)n(C)/c1=C/C=C(\C)S(C)(=O)=O.
What is the InChIKey of 2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is COLJFOURLJOUCM-ITRFBGBKSA-N. The full InChI is InChI=1S/C24H34N4O4S/c1-8-28(9-2)20-11-12-21(17(3)16-20)26-24(29)32-15-14-23-25-19(5)22(27(23)6)13-10-18(4)33(7,30)31/h10-13,16H,5,8-9,14-15H2,1-4,6-7H3,(H,26,29)/b18-10+,22-13+.
What are the key properties of 2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 474.63 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 142101891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).