4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid

C16H22N2O3 — CID 104963619

IUPAC4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1ccncc1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c19-15(6-3-12-7-9-17-10-8-12)18-11-13-1-4-14(5-2-13)16(20)21/h7-10,13-14H,1-6,11H2,(H,18,19)(H,20,21)
InChIKeyRDKVEPNPEIULFB-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.02
Rot. Bonds6

About 4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 104963619) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID104963619
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1ccncc1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H22N2O3/c19-15(6-3-12-7-9-17-10-8-12)18-11-13-1-4-14(5-2-13)16(20)21/h7-10,13-14H,1-6,11H2,(H,18,19)(H,20,21)
InChIKeyRDKVEPNPEIULFB-UHFFFAOYSA-N
XLogP2.02
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Isbogrel
CID 5284442
3-(Pyridin-4-yl)propanoic acid
CID 233243
L-4-Pyridylalanine
CID 7009701
3-(Pyridin-3-yl)propanoic acid
CID 259624
3-Pyridinebutanoic acid
CID 114
3-(3-Pyridyl)alanine
CID 152953
Elarofiban anhydrous
CID 216230
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
(7-{[4-(Pyridin-2-ylamino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 9930471
(7-{[5-(Pyridin-2-ylamino)-pentanoylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 10069974
(R)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 44366077
3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 871256

Frequently Asked Questions

What is the IUPAC name of 4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid (CID 104963619) is 4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(CCc1ccncc1)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RDKVEPNPEIULFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(6-3-12-7-9-17-10-8-12)18-11-13-1-4-14(5-2-13)16(20)21/h7-10,13-14H,1-6,11H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-pyridin-4-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104963619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).