1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C20H22N2O5 — CID 120549457

IUPAC1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCCOc1ccc(Oc2ncccc2CNC(=O)C2(C(=O)O)CC2)cc1
InChIInChI=1S/C20H22N2O5/c1-2-12-26-15-5-7-16(8-6-15)27-17-14(4-3-11-21-17)13-22-18(23)20(9-10-20)19(24)25/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyCRIGZXBSCWBECQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.14
Rot. Bonds9

About 1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 120549457) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID120549457
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCCOc1ccc(Oc2ncccc2CNC(=O)C2(C(=O)O)CC2)cc1
InChIInChI=1S/C20H22N2O5/c1-2-12-26-15-5-7-16(8-6-15)27-17-14(4-3-11-21-17)13-22-18(23)20(9-10-20)19(24)25/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyCRIGZXBSCWBECQ-UHFFFAOYSA-N
XLogP3.14
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-oxo-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylamino]ethyl]cyclobutane-1-carboxylic acid
CID 120549456
3,5-difluoro-N-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]benzamide
CID 55803628
(2S)-2-amino-4-methyl-N-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pentanamide
CID 119857037
methyl 3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]benzoate
CID 55803950
1-amino-N-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119852322
2-methyl-1-(2-methylcyclopropyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111963613
N-[3-[2-oxo-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylamino]ethoxy]phenyl]cyclopropanecarboxamide
CID 55803793
1-propanoyl-N-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]piperidine-3-carboxamide
CID 55880955
1-methyl-2-oxo-N-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 55803883
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970637
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019441
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111404623

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 120549457) is 1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is CCCOc1ccc(Oc2ncccc2CNC(=O)C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is CRIGZXBSCWBECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-12-26-15-5-7-16(8-6-15)27-17-14(4-3-11-21-17)13-22-18(23)20(9-10-20)19(24)25/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120549457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).