3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

C21H23N3O2 — CID 111790574

IUPAC3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESN#CCc1ccc(NC(=O)N(CCO)C2CCCc3ccccc32)cc1
InChIInChI=1S/C21H23N3O2/c22-13-12-16-8-10-18(11-9-16)23-21(26)24(14-15-25)20-7-3-5-17-4-1-2-6-19(17)20/h1-2,4,6,8-11,20,25H,3,5,7,12,14-15H2,(H,23,26)
InChIKeyZBPAXALBBGNNTN-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.66
Rot. Bonds5

About 3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea (PubChem CID 111790574) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
PubChem CID111790574
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESN#CCc1ccc(NC(=O)N(CCO)C2CCCc3ccccc32)cc1
InChIInChI=1S/C21H23N3O2/c22-13-12-16-8-10-18(11-9-16)23-21(26)24(14-15-25)20-7-3-5-17-4-1-2-6-19(17)20/h1-2,4,6,8-11,20,25H,3,5,7,12,14-15H2,(H,23,26)
InChIKeyZBPAXALBBGNNTN-UHFFFAOYSA-N
XLogP3.66
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)urea
CID 111347453
3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 111383083
1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 95789313
1-(2-hydroxyethyl)-3-(3-nitrophenyl)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 97213982
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-phenylurea
CID 111347470
1-(2-hydroxyethyl)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(thiophen-3-ylmethyl)urea
CID 97083678
3-(dicyclopropylmethyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 111793689
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(4-methylphenyl)urea
CID 111347466
1-(2-hydroxyethyl)-3-(6-morpholin-4-yl-3-pyridinyl)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 95769859
3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 42697000
4-[[2-hydroxyethyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]butanoic acid
CID 122022296
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(3-hydroxypropyl)-3-pyridin-4-ylurea
CID 95769864

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea (CID 111790574) is 3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea is N#CCc1ccc(NC(=O)N(CCO)C2CCCc3ccccc32)cc1.
What is the InChIKey of 3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The InChIKey is ZBPAXALBBGNNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c22-13-12-16-8-10-18(11-9-16)23-21(26)24(14-15-25)20-7-3-5-17-4-1-2-6-19(17)20/h1-2,4,6,8-11,20,25H,3,5,7,12,14-15H2,(H,23,26).
What are the key properties of 3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea has a molecular weight of 349.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 111790574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).