methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate

C15H24N4O2 — CID 63899023

IUPACmethyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCC2CN(C)CCN2C)ccc1N
InChIInChI=1S/C15H24N4O2/c1-18-6-7-19(2)12(10-18)9-17-11-4-5-14(16)13(8-11)15(20)21-3/h4-5,8,12,17H,6-7,9-10,16H2,1-3H3
InChIKeyGIHBYKWQAKTDRH-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.71
Rot. Bonds4

About methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate

methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate (PubChem CID 63899023) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate
PubChem CID63899023
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Namemethyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCC2CN(C)CCN2C)ccc1N
InChIInChI=1S/C15H24N4O2/c1-18-6-7-19(2)12(10-18)9-17-11-4-5-14(16)13(8-11)15(20)21-3/h4-5,8,12,17H,6-7,9-10,16H2,1-3H3
InChIKeyGIHBYKWQAKTDRH-UHFFFAOYSA-N
XLogP0.71
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.71
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

2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methylbenzamide
CID 63897503
2-amino-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
CID 63897211
4-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methoxybenzamide
CID 104782948
5-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridine-2,5-diamine
CID 63897051
N-[(1,4-dimethylpiperazin-2-yl)methyl]naphthalen-2-amine
CID 63897643
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline
CID 63897830
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
2-amino-5-[(4-methylmorpholin-2-yl)methylamino]benzamide
CID 79071800
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline
CID 63897640
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline
CID 63899170
methyl 2-amino-5-(4-methylpentylamino)benzoate
CID 63002592
methyl 2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoate
CID 61307614

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate?
The IUPAC name of methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate (CID 63899023) is methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate is COC(=O)c1cc(NCC2CN(C)CCN2C)ccc1N.
What is the InChIKey of methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate?
The InChIKey is GIHBYKWQAKTDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-18-6-7-19(2)12(10-18)9-17-11-4-5-14(16)13(8-11)15(20)21-3/h4-5,8,12,17H,6-7,9-10,16H2,1-3H3.
What are the key properties of methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate?
methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate has a molecular weight of 292.38 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate is sourced from PubChem (CID 63899023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).