4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid

C18H28N4O2 — CID 68738456

IUPAC4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
SMILESCN1CCC(Nc2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1
InChIInChI=1S/C18H28N4O2/c1-20-7-5-14(6-8-20)19-17-13-15(3-4-16(17)18(23)24)22-11-9-21(2)10-12-22/h3-4,13-14,19H,5-12H2,1-2H3,(H,23,24)
InChIKeyVNJRCARAOBXQSK-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.64
Rot. Bonds4

About 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid

4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid (PubChem CID 68738456) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
PubChem CID68738456
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
SMILESCN1CCC(Nc2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1
InChIInChI=1S/C18H28N4O2/c1-20-7-5-14(6-8-20)19-17-13-15(3-4-16(17)18(23)24)22-11-9-21(2)10-12-22/h3-4,13-14,19H,5-12H2,1-2H3,(H,23,24)
InChIKeyVNJRCARAOBXQSK-UHFFFAOYSA-N
XLogP1.64
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid with MolForge

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Related Compounds

4-methyl-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 62709432
tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate
CID 68671662
2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid
CID 68532853
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 54887632
2-(cyclopentylamino)-4-methylbenzoic acid
CID 62710261
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983
N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 134472187
2-(cyclooctylamino)-4-methylbenzoic acid
CID 63512183
2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 79837986
1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid
CID 169126932
2-(cyclopentylamino)-4-fluorobenzoic acid
CID 82933177

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid (CID 68738456) is 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid is CN1CCC(Nc2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid?
The InChIKey is VNJRCARAOBXQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-20-7-5-14(6-8-20)19-17-13-15(3-4-16(17)18(23)24)22-11-9-21(2)10-12-22/h3-4,13-14,19H,5-12H2,1-2H3,(H,23,24).
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid?
4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid has a molecular weight of 332.45 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 68738456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).