1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea

C14H19N3O4 — CID 3643466

IUPAC1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)N(C)CCC#N)cc(OC)c1OC
InChIInChI=1S/C14H19N3O4/c1-17(7-5-6-15)14(18)16-10-8-11(19-2)13(21-4)12(9-10)20-3/h8-9H,5,7H2,1-4H3,(H,16,18)
InChIKeyAQYDJUXOEOYNAM-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.09
Rot. Bonds6

About 1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea

1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 3643466) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID3643466
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)N(C)CCC#N)cc(OC)c1OC
InChIInChI=1S/C14H19N3O4/c1-17(7-5-6-15)14(18)16-10-8-11(19-2)13(21-4)12(9-10)20-3/h8-9H,5,7H2,1-4H3,(H,16,18)
InChIKeyAQYDJUXOEOYNAM-UHFFFAOYSA-N
XLogP2.09
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea
CID 3859282
3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 99836315
tert-butyl 2-[methyl-[(3,4,5-trimethoxyphenyl)carbamoyl]amino]acetate
CID 5178615
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
3-(3,5-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431465
3-[[(2R)-butan-2-yl]-methylamino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 97186149
3-[[(2S)-butan-2-yl]-methylamino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 97186150
1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3732092
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952665
1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 17171369
tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trimethoxyphenyl)carbamoyl]carbamate
CID 108866806
(3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819944

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea (CID 3643466) is 1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)N(C)CCC#N)cc(OC)c1OC.
What is the InChIKey of 1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is AQYDJUXOEOYNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-17(7-5-6-15)14(18)16-10-8-11(19-2)13(21-4)12(9-10)20-3/h8-9H,5,7H2,1-4H3,(H,16,18).
What are the key properties of 1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea?
1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 293.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 3643466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).