4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate

C28H33N3O6 — CID 174456390

IUPAC4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1c(C(=O)O)ccc(-c2ccc(N)c3ccccc23)c1C(=O)O
InChIInChI=1S/C19H15NO4.C9H18N2O2/c1-10-11(18(21)22)6-7-15(17(10)19(23)24)13-8-9-16(20)14-5-3-2-4-12(13)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-9H,20H2,1H3,(H,21,22)(H,23,24);10H,4-7H2,1-3H3
InChIKeyGGNNYBOOLVZPKE-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.62
Rot. Bonds3

About 4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate

4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate (PubChem CID 174456390) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Name4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate
PubChem CID174456390
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1c(C(=O)O)ccc(-c2ccc(N)c3ccccc23)c1C(=O)O
InChIInChI=1S/C19H15NO4.C9H18N2O2/c1-10-11(18(21)22)6-7-15(17(10)19(23)24)13-8-9-16(20)14-5-3-2-4-12(13)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-9H,20H2,1H3,(H,21,22)(H,23,24);10H,4-7H2,1-3H3
InChIKeyGGNNYBOOLVZPKE-UHFFFAOYSA-N
XLogP4.62
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride
CID 158778106
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate
CID 90865323
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
2-amino-6-[3-amino-2-carboxy-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 67060704
benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone
CID 161118548

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate?
The IUPAC name of 4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate (CID 174456390) is 4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for 4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for 4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1.Cc1c(C(=O)O)ccc(-c2ccc(N)c3ccccc23)c1C(=O)O.
What is the InChIKey of 4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate?
The InChIKey is GGNNYBOOLVZPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4.C9H18N2O2/c1-10-11(18(21)22)6-7-15(17(10)19(23)24)13-8-9-16(20)14-5-3-2-4-12(13)14;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h2-9H,20H2,1H3,(H,21,22)(H,23,24);10H,4-7H2,1-3H3.
What are the key properties of 4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate?
4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 4.62, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminonaphthalen-1-yl)-2-methylbenzene-1,3-dicarboxylic acid;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 174456390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).