3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid

C20H23N3O4 — CID 118536103

IUPAC3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid
SMILESCN1CCN(c2cc(C(=O)O)ccc2NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H23N3O4/c1-22-9-11-23(12-10-22)18-13-16(19(24)25)7-8-17(18)21-20(26)27-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,21,26)(H,24,25)
InChIKeyATJHNTFQFOGIJS-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.89
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid

3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid (PubChem CID 118536103) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid
PubChem CID118536103
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid
SMILESCN1CCN(c2cc(C(=O)O)ccc2NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H23N3O4/c1-22-9-11-23(12-10-22)18-13-16(19(24)25)7-8-17(18)21-20(26)27-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,21,26)(H,24,25)
InChIKeyATJHNTFQFOGIJS-UHFFFAOYSA-N
XLogP2.89
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
benzyl N-(5-carbamoyl-2-morpholin-4-ylphenyl)carbamate
CID 90204404
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
CID 118483837
1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid
CID 155083666
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
benzyl N-[2-ethyl-4-(1-methylpyrrolidin-3-yl)phenyl]carbamate
CID 155639450
[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 44717603
[4-fluoro-2-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 139269826
benzyl N-[(2S)-3-methyl-1-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]carbamate
CID 56518390
1-ethyl-3-[4-(hydrazinecarbonyl)-2-(4-methylpiperazin-1-yl)phenyl]urea
CID 177253126

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid (CID 118536103) is 3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid is CN1CCN(c2cc(C(=O)O)ccc2NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid?
The InChIKey is ATJHNTFQFOGIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-22-9-11-23(12-10-22)18-13-16(19(24)25)7-8-17(18)21-20(26)27-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid?
3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 118536103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).