1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid

C23H27N3O4 — CID 25204428

IUPAC1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(OCC3(C(=O)O)CC3)nc2)cc1)NC1CCCCC1
InChIInChI=1S/C23H27N3O4/c27-21(28)23(12-13-23)15-30-20-11-8-17(14-24-20)16-6-9-19(10-7-16)26-22(29)25-18-4-2-1-3-5-18/h6-11,14,18H,1-5,12-13,15H2,(H,27,28)(H2,25,26,29)
InChIKeyLHUMQUGPYKZHHX-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.45
Rot. Bonds7

About 1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid

1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 25204428) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID25204428
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(OCC3(C(=O)O)CC3)nc2)cc1)NC1CCCCC1
InChIInChI=1S/C23H27N3O4/c27-21(28)23(12-13-23)15-30-20-11-8-17(14-24-20)16-6-9-19(10-7-16)26-22(29)25-18-4-2-1-3-5-18/h6-11,14,18H,1-5,12-13,15H2,(H,27,28)(H2,25,26,29)
InChIKeyLHUMQUGPYKZHHX-UHFFFAOYSA-N
XLogP4.45
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-cycloheptyl-3-(6-methoxy-3-pyridinyl)urea
CID 47139424
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
1-cyclopropyl-3-(6-ethoxy-3-pyridinyl)urea
CID 115687753
1-cyclohexyl-3-[4-(cyclohexylamino)phenyl]urea
CID 112980754
1-cyclohexyl-3-[4-(hydroxymethyl)phenyl]urea
CID 64793584
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
1-(4-bromophenyl)-3-cycloheptylurea
CID 47132836
1-cyclohexyl-3-[6-(cyclopropylamino)-3-pyridinyl]urea
CID 113009249
2-[4-(cyclopentylcarbamoylamino)phenoxy]acetic acid
CID 63772718
1-[6-(cycloheptylamino)-3-pyridinyl]-3-cyclopropylurea
CID 113014951
1-cyclohexyl-3-[5-(prop-2-enylamino)-2-pyridinyl]urea
CID 113023884
1-cyclohexyl-3-(4-cyclopentylphenyl)urea
CID 170179753

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (CID 25204428) is 1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is O=C(Nc1ccc(-c2ccc(OCC3(C(=O)O)CC3)nc2)cc1)NC1CCCCC1.
What is the InChIKey of 1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is LHUMQUGPYKZHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-21(28)23(12-13-23)15-30-20-11-8-17(14-24-20)16-6-9-19(10-7-16)26-22(29)25-18-4-2-1-3-5-18/h6-11,14,18H,1-5,12-13,15H2,(H,27,28)(H2,25,26,29).
What are the key properties of 1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-(cyclohexylcarbamoylamino)phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 25204428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).