1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea

C20H23N3O2 — CID 95155150

IUPAC1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea
SMILESCCOc1cccc([C@H](C)NC(=O)N(C)Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H23N3O2/c1-4-25-19-7-5-6-18(12-19)15(2)22-20(24)23(3)14-17-10-8-16(13-21)9-11-17/h5-12,15H,4,14H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeySWFYQYZUUPPIIF-HNNXBMFYSA-N
MW337.42 g/mol
LogP3.86
Rot. Bonds6

About 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea

1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea (PubChem CID 95155150) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea
PubChem CID95155150
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea
SMILESCCOc1cccc([C@H](C)NC(=O)N(C)Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H23N3O2/c1-4-25-19-7-5-6-18(12-19)15(2)22-20(24)23(3)14-17-10-8-16(13-21)9-11-17/h5-12,15H,4,14H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeySWFYQYZUUPPIIF-HNNXBMFYSA-N
XLogP3.86
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-ethoxyphenyl)ethyl]-1,1-diethylurea
CID 60600590
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 94813101
(2S)-N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-(methylamino)propanamide
CID 125458965
N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide
CID 39858840
1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea
CID 55629552
2-acetamido-N-[1-(3-ethoxyphenyl)ethyl]acetamide
CID 75418201
N-[1-(3-ethoxyphenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111432554
1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
CID 86987271
2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid
CID 84757529
4-[1-(3-ethoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673043
(2S)-N-(3-cyanophenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8008538
2-(4-cyanophenoxy)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 7535470

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea (CID 95155150) is 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea is CCOc1cccc([C@H](C)NC(=O)N(C)Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea?
The InChIKey is SWFYQYZUUPPIIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-4-25-19-7-5-6-18(12-19)15(2)22-20(24)23(3)14-17-10-8-16(13-21)9-11-17/h5-12,15H,4,14H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea?
1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea has a molecular weight of 337.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 95155150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).