1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea

C18H28N2O2 — CID 111504109

IUPAC1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea
SMILESCCC(CNC(=O)NCC1CCCC(O)C1)c1ccccc1
InChIInChI=1S/C18H28N2O2/c1-2-15(16-8-4-3-5-9-16)13-20-18(22)19-12-14-7-6-10-17(21)11-14/h3-5,8-9,14-15,17,21H,2,6-7,10-13H2,1H3,(H2,19,20,22)
InChIKeyNWKUNBZMLKIBCB-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.03
Rot. Bonds6

About 1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea

1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea (PubChem CID 111504109) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea
PubChem CID111504109
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea
SMILESCCC(CNC(=O)NCC1CCCC(O)C1)c1ccccc1
InChIInChI=1S/C18H28N2O2/c1-2-15(16-8-4-3-5-9-16)13-20-18(22)19-12-14-7-6-10-17(21)11-14/h3-5,8-9,14-15,17,21H,2,6-7,10-13H2,1H3,(H2,19,20,22)
InChIKeyNWKUNBZMLKIBCB-UHFFFAOYSA-N
XLogP3.03
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111504017
3-amino-N-[(3-hydroxycyclohexyl)methyl]-2-methyl-3-phenylpropanamide
CID 106135106
N-[(2S)-2-phenylbutyl]cyclobutanecarboxamide
CID 39952483
1-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-3-[(2-methyl-1,3-dihydroinden-2-yl)methyl]urea
CID 97147839
N-[(3-hydroxycyclohexyl)methyl]-2-phenylacetamide
CID 113241295
1-[(3-hydroxycyclohexyl)methyl]-3-(2-propylphenyl)urea
CID 111473593
1-[(5-ethylthiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111504805
1-[2-[ethyl(methyl)amino]phenyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111474827
1-[(3-hydroxycyclohexyl)methyl]-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 111506241
cis-(1S,2R)-2-[[(2S)-2-phenylbutyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 96564436
2-anilino-N-[(3-hydroxycyclohexyl)methyl]acetamide
CID 106135080
3-hydroxy-N-[(3-hydroxycyclohexyl)methyl]-3-phenylbutanamide
CID 110025506

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea (CID 111504109) is 1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea is CCC(CNC(=O)NCC1CCCC(O)C1)c1ccccc1.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea?
The InChIKey is NWKUNBZMLKIBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-2-15(16-8-4-3-5-9-16)13-20-18(22)19-12-14-7-6-10-17(21)11-14/h3-5,8-9,14-15,17,21H,2,6-7,10-13H2,1H3,(H2,19,20,22).
What are the key properties of 1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea?
1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea has a molecular weight of 304.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxycyclohexyl)methyl]-3-(2-phenylbutyl)urea is sourced from PubChem (CID 111504109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).