1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea

C21H26N4O — CID 87007283

IUPAC1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea
SMILESCCN(CCNC(=O)N(C)Cc1cccc(C#N)c1)c1ccccc1C
InChIInChI=1S/C21H26N4O/c1-4-25(20-11-6-5-8-17(20)2)13-12-23-21(26)24(3)16-19-10-7-9-18(14-19)15-22/h5-11,14H,4,12-13,16H2,1-3H3,(H,23,26)
InChIKeyYRJDFALSTXNTCR-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.53
Rot. Bonds7

About 1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea

1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea (PubChem CID 87007283) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea
PubChem CID87007283
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea
SMILESCCN(CCNC(=O)N(C)Cc1cccc(C#N)c1)c1ccccc1C
InChIInChI=1S/C21H26N4O/c1-4-25(20-11-6-5-8-17(20)2)13-12-23-21(26)24(3)16-19-10-7-9-18(14-19)15-22/h5-11,14H,4,12-13,16H2,1-3H3,(H,23,26)
InChIKeyYRJDFALSTXNTCR-UHFFFAOYSA-N
XLogP3.53
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-N-[2-(N-ethyl-2-methylanilino)ethyl]benzamide
CID 52608359
1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 86986474
4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839795
2-(4-cyanophenoxy)-N-[2-(N-ethyl-2-methylanilino)ethyl]propanamide
CID 55717536
N-[(3-cyanophenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 47024081
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
CID 62981347
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
N-[(3-cyanophenyl)methyl]-N,3-dimethylpyridine-2-carboxamide
CID 62968450
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea (CID 87007283) is 1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea is CCN(CCNC(=O)N(C)Cc1cccc(C#N)c1)c1ccccc1C.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea?
The InChIKey is YRJDFALSTXNTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-4-25(20-11-6-5-8-17(20)2)13-12-23-21(26)24(3)16-19-10-7-9-18(14-19)15-22/h5-11,14H,4,12-13,16H2,1-3H3,(H,23,26).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea?
1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea has a molecular weight of 350.47 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea is sourced from PubChem (CID 87007283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).