methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate

C20H25ClN4O2 — CID 69219571

IUPACmethyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1Nc1ccc(CN2CCN(C)CC2)cc1N
InChIInChI=1S/C20H25ClN4O2/c1-24-7-9-25(10-8-24)13-14-3-6-18(17(22)11-14)23-19-12-15(21)4-5-16(19)20(26)27-2/h3-6,11-12,23H,7-10,13,22H2,1-2H3
InChIKeyUBGBIVFQJLGCMD-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.20
Rot. Bonds5

About methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate

methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate (PubChem CID 69219571) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate
PubChem CID69219571
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Namemethyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1Nc1ccc(CN2CCN(C)CC2)cc1N
InChIInChI=1S/C20H25ClN4O2/c1-24-7-9-25(10-8-24)13-14-3-6-18(17(22)11-14)23-19-12-15(21)4-5-16(19)20(26)27-2/h3-6,11-12,23H,7-10,13,22H2,1-2H3
InChIKeyUBGBIVFQJLGCMD-UHFFFAOYSA-N
XLogP3.20
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
CID 84789213
methyl 5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9389658
[2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 12834765
N-(2-amino-4-chlorophenyl)-4-(4-methylpiperazin-1-yl)butanamide
CID 16779496
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
CID 138620623
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67514430
N-(2-amino-5-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 119420648
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate?
The IUPAC name of methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate (CID 69219571) is methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1Nc1ccc(CN2CCN(C)CC2)cc1N.
What is the InChIKey of methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate?
The InChIKey is UBGBIVFQJLGCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-24-7-9-25(10-8-24)13-14-3-6-18(17(22)11-14)23-19-12-15(21)4-5-16(19)20(26)27-2/h3-6,11-12,23H,7-10,13,22H2,1-2H3.
What are the key properties of methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate?
methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate has a molecular weight of 388.90 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate is sourced from PubChem (CID 69219571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).