4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid

C16H22N2O3 — CID 106793597

IUPAC4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CN2CCN(C3CC3)CC2)ccc1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-21-15-10-12(2-5-14(15)16(19)20)11-17-6-8-18(9-7-17)13-3-4-13/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,20)
InChIKeyLIBBGWCRQJZBAA-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.67
Rot. Bonds5

About 4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid

4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid (PubChem CID 106793597) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid
PubChem CID106793597
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid
SMILESCOc1cc(CN2CCN(C3CC3)CC2)ccc1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-21-15-10-12(2-5-14(15)16(19)20)11-17-6-8-18(9-7-17)13-3-4-13/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,20)
InChIKeyLIBBGWCRQJZBAA-UHFFFAOYSA-N
XLogP1.67
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 106793536
1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid
CID 2913614
1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 90483881
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-methoxybenzoic acid
CID 106793672
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
4-(cyclopentylmethyl)-2-methoxybenzoic acid
CID 23021577
4-ethyl-2-methoxybenzoic acid
CID 18687349
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 19039530

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid (CID 106793597) is 4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid is COc1cc(CN2CCN(C3CC3)CC2)ccc1C(=O)O.
What is the InChIKey of 4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid?
The InChIKey is LIBBGWCRQJZBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-15-10-12(2-5-14(15)16(19)20)11-17-6-8-18(9-7-17)13-3-4-13/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,19,20).
What are the key properties of 4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid?
4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 106793597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).