1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea

C14H19N3O — CID 3860890

IUPAC1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
SMILESCCc1cccc(C)c1NC(=O)N(C)CCC#N
InChIInChI=1S/C14H19N3O/c1-4-12-8-5-7-11(2)13(12)16-14(18)17(3)10-6-9-15/h5,7-8H,4,6,10H2,1-3H3,(H,16,18)
InChIKeyPLSWTVZWNPEYPN-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.93
Rot. Bonds4

About 1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea

1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea (PubChem CID 3860890) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
PubChem CID3860890
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
SMILESCCc1cccc(C)c1NC(=O)N(C)CCC#N
InChIInChI=1S/C14H19N3O/c1-4-12-8-5-7-11(2)13(12)16-14(18)17(3)10-6-9-15/h5,7-8H,4,6,10H2,1-3H3,(H,16,18)
InChIKeyPLSWTVZWNPEYPN-UHFFFAOYSA-N
XLogP2.93
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184001
1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 86986474
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
3-(2-ethyl-6-methylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903869
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143
3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 99836315
4-(cyanomethyl)-N-(2-ethyl-6-methylphenyl)benzamide
CID 82179459
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 3668090
1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
CID 86987271
2-[(2,6-diethylphenyl)carbamoyl-methylamino]acetic acid
CID 43318386
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850855

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea?
The IUPAC name of 1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea (CID 3860890) is 1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea is CCc1cccc(C)c1NC(=O)N(C)CCC#N.
What is the InChIKey of 1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea?
The InChIKey is PLSWTVZWNPEYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-12-8-5-7-11(2)13(12)16-14(18)17(3)10-6-9-15/h5,7-8H,4,6,10H2,1-3H3,(H,16,18).
What are the key properties of 1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea?
1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea has a molecular weight of 245.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea is sourced from PubChem (CID 3860890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).