1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea

C22H25N3O3 — CID 3759520

IUPAC1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea
SMILESN#CCCN(CC1CCCO1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H25N3O3/c23-13-5-14-25(16-21-8-4-15-27-21)22(26)24-19-9-11-20(12-10-19)28-17-18-6-2-1-3-7-18/h1-3,6-7,9-12,21H,4-5,8,14-17H2,(H,24,26)
InChIKeyZQWFAQKFAUWNJQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.19
Rot. Bonds8

About 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea

1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea (PubChem CID 3759520) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea
PubChem CID3759520
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea
SMILESN#CCCN(CC1CCCO1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H25N3O3/c23-13-5-14-25(16-21-8-4-15-27-21)22(26)24-19-9-11-20(12-10-19)28-17-18-6-2-1-3-7-18/h1-3,6-7,9-12,21H,4-5,8,14-17H2,(H,24,26)
InChIKeyZQWFAQKFAUWNJQ-UHFFFAOYSA-N
XLogP4.19
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea
CID 3305018
3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97437781
3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea
CID 72872389
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea
CID 4991341
N-methyl-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylmethoxybenzamide
CID 96998228
1-[[(2R)-oxolan-2-yl]methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 8022384
3-(6-chloro-3-pyridinyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(2-phenoxyethyl)urea
CID 97444246
1-(oxolan-2-yl)-3-(4-phenylmethoxyphenyl)urea
CID 110706756
N-benzyl-N-(2-cyanoethyl)-4-phenylmethoxybenzamide
CID 43911737
N,N-bis(2-cyanoethyl)-4-(phenoxymethyl)benzamide
CID 78796248
3-(4-ethoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 97456365
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3544407

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea (CID 3759520) is 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea is N#CCCN(CC1CCCO1)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea?
The InChIKey is ZQWFAQKFAUWNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c23-13-5-14-25(16-21-8-4-15-27-21)22(26)24-19-9-11-20(12-10-19)28-17-18-6-2-1-3-7-18/h1-3,6-7,9-12,21H,4-5,8,14-17H2,(H,24,26).
What are the key properties of 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea?
1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea has a molecular weight of 379.46 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea is sourced from PubChem (CID 3759520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).