2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid

C20H32N4O3 — CID 19068112

IUPAC2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid
SMILESCOC(C(=O)O)C1CCC(N2CCN(CCNc3ccncc3)CC2)CC1
InChIInChI=1S/C20H32N4O3/c1-27-19(20(25)26)16-2-4-18(5-3-16)24-14-12-23(13-15-24)11-10-22-17-6-8-21-9-7-17/h6-9,16,18-19H,2-5,10-15H2,1H3,(H,21,22)(H,25,26)
InChIKeyVHXJZDKGDBPCTI-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.77
Rot. Bonds8

About 2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid

2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid (PubChem CID 19068112) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid
PubChem CID19068112
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid
SMILESCOC(C(=O)O)C1CCC(N2CCN(CCNc3ccncc3)CC2)CC1
InChIInChI=1S/C20H32N4O3/c1-27-19(20(25)26)16-2-4-18(5-3-16)24-14-12-23(13-15-24)11-10-22-17-6-8-21-9-7-17/h6-9,16,18-19H,2-5,10-15H2,1H3,(H,21,22)(H,25,26)
InChIKeyVHXJZDKGDBPCTI-UHFFFAOYSA-N
XLogP1.77
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(butylsulfamoyl)-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 139796062
2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperidin-1-yl]cyclohexyl]acetic acid
CID 19068105
2-[1-hydroxy-4-[4-[2-(pyridin-4-ylamino)ethyl]piperidin-1-yl]cyclohexyl]acetic acid
CID 70340119
N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-2-methylaniline
CID 62558638
2-methyl-4-(pyridin-4-ylamino)butanoic acid
CID 80539478
methyl 4-(4-cyclopropylpiperazin-1-yl)butanoate
CID 61441517
2-cyclohexyl-2-[4-[(pyridin-4-ylamino)methyl]piperidin-1-yl]acetic acid
CID 67642158
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315
3-(4-cyclopentylpiperazin-1-yl)-N-phenylpropanamide
CID 86928095
(4-cyclopropylpiperazin-1-yl)-[4-(propylamino)phenyl]methanone
CID 62178193
N-(6-piperidin-1-ylhexyl)pyridin-4-amine;dihydrochloride
CID 11151770
N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-1-(furan-2-yl)ethanamine
CID 62557602

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid (CID 19068112) is 2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid is COC(C(=O)O)C1CCC(N2CCN(CCNc3ccncc3)CC2)CC1.
What is the InChIKey of 2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid?
The InChIKey is VHXJZDKGDBPCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-27-19(20(25)26)16-2-4-18(5-3-16)24-14-12-23(13-15-24)11-10-22-17-6-8-21-9-7-17/h6-9,16,18-19H,2-5,10-15H2,1H3,(H,21,22)(H,25,26).
What are the key properties of 2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid?
2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid has a molecular weight of 376.50 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[4-[4-[2-(pyridin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 19068112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).