1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea

C13H17N3O2 — CID 3859282

IUPAC1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea
SMILESCOc1ccc(C)cc1NC(=O)N(C)CCC#N
InChIInChI=1S/C13H17N3O2/c1-10-5-6-12(18-3)11(9-10)15-13(17)16(2)8-4-7-14/h5-6,9H,4,8H2,1-3H3,(H,15,17)
InChIKeyYPPHAJGEGRSJHF-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.38
Rot. Bonds4

About 1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea

1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea (PubChem CID 3859282) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea
PubChem CID3859282
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea
SMILESCOc1ccc(C)cc1NC(=O)N(C)CCC#N
InChIInChI=1S/C13H17N3O2/c1-10-5-6-12(18-3)11(9-10)15-13(17)16(2)8-4-7-14/h5-6,9H,4,8H2,1-3H3,(H,15,17)
InChIKeyYPPHAJGEGRSJHF-UHFFFAOYSA-N
XLogP2.38
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyanoethyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 3643466
2-(3-cyanopropylsulfonyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 96694836
1,1-dibutyl-3-(2-methoxy-5-methylphenyl)urea
CID 5047636
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
3-[(2-methoxy-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61184429
4-(cyanomethyl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 82179481
N-(2-cyanoethyl)-N-ethyl-2-methoxy-5-methylbenzamide
CID 62503533
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile
CID 21455630
ethane;(2-methoxy-5-methylphenyl)urea
CID 142042876
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea?
The IUPAC name of 1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea (CID 3859282) is 1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea is COc1ccc(C)cc1NC(=O)N(C)CCC#N.
What is the InChIKey of 1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea?
The InChIKey is YPPHAJGEGRSJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10-5-6-12(18-3)11(9-10)15-13(17)16(2)8-4-7-14/h5-6,9H,4,8H2,1-3H3,(H,15,17).
What are the key properties of 1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea?
1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea has a molecular weight of 247.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(2-methoxy-5-methylphenyl)-1-methylurea is sourced from PubChem (CID 3859282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).