1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C20H27NO4 — CID 120544882

IUPAC1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CNC(=O)C2(c3ccccc3)CCOCC2)CCCCC1
InChIInChI=1S/C20H27NO4/c22-17(21-15-19(18(23)24)9-5-2-6-10-19)20(11-13-25-14-12-20)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,22)(H,23,24)
InChIKeyAEUSGQDTEKIPOG-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.89
Rot. Bonds5

About 1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544882) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544882
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CNC(=O)C2(c3ccccc3)CCOCC2)CCCCC1
InChIInChI=1S/C20H27NO4/c22-17(21-15-19(18(23)24)9-5-2-6-10-19)20(11-13-25-14-12-20)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,22)(H,23,24)
InChIKeyAEUSGQDTEKIPOG-UHFFFAOYSA-N
XLogP2.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542936
1-[[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544305
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 126790169
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439913
1-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369485
1-[[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369835
N-[(1-hydroxycyclohexyl)methyl]-1-phenylcyclobutane-1-carboxamide
CID 64865922
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-phenyloxane-4-carboxamide
CID 121179056
N-ethyl-1-phenylcyclopentane-1-carboxamide
CID 778764
N-[[1-(aminomethyl)cyclohexyl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 103970193

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120544882) is 1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(CNC(=O)C2(c3ccccc3)CCOCC2)CCCCC1.
What is the InChIKey of 1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AEUSGQDTEKIPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c22-17(21-15-19(18(23)24)9-5-2-6-10-19)20(11-13-25-14-12-20)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,22)(H,23,24).
What are the key properties of 1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).