methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate

C21H28N4O2 — CID 54117146

IUPACmethyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NC(C)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H28N4O2/c1-16(23-20-9-8-17(22)14-19(20)21(26)27-2)15-24-10-12-25(13-11-24)18-6-4-3-5-7-18/h3-9,14,16,23H,10-13,15,22H2,1-2H3
InChIKeyNLCQBKPQIACKQD-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.68
Rot. Bonds6

About methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate

methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate (PubChem CID 54117146) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate
PubChem CID54117146
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Namemethyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NC(C)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H28N4O2/c1-16(23-20-9-8-17(22)14-19(20)21(26)27-2)15-24-10-12-25(13-11-24)18-6-4-3-5-7-18/h3-9,14,16,23H,10-13,15,22H2,1-2H3
InChIKeyNLCQBKPQIACKQD-UHFFFAOYSA-N
XLogP2.68
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.68
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 5-amino-2-(4-methoxybutan-2-ylamino)benzoate
CID 64603091
methyl 5-amino-2-[[3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
CID 70587823
5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
CID 64605735
methyl 4-amino-2-[[3-oxo-3-phenyl-2-(4-phenylpiperazin-1-yl)propyl]amino]benzoate
CID 70589623
5-amino-2-(butan-2-ylamino)benzoic acid
CID 60988794
2-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 62232558
1-[(2S)-1-hydroxypropan-2-yl]-3-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
CID 97019834
propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
CID 100653770
methyl (2S)-3-[[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-methylamino]-2-methylpropanoate
CID 95151612
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
2-chloro-5-hydroxy-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 100647066
2-chloro-5-hydroxy-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 119035650

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate?
The IUPAC name of methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate (CID 54117146) is methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate?
The canonical SMILES for methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate is COC(=O)c1cc(N)ccc1NC(C)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate?
The InChIKey is NLCQBKPQIACKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16(23-20-9-8-17(22)14-19(20)21(26)27-2)15-24-10-12-25(13-11-24)18-6-4-3-5-7-18/h3-9,14,16,23H,10-13,15,22H2,1-2H3.
What are the key properties of methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate?
methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate has a molecular weight of 368.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate is sourced from PubChem (CID 54117146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).