[4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate

C20H18N2O3 — CID 88677057

IUPAC[4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate
SMILESCC(N)c1cc(C(=O)OC(=O)c2cccc3ccccc23)ccc1N
InChIInChI=1S/C20H18N2O3/c1-12(21)17-11-14(9-10-18(17)22)19(23)25-20(24)16-8-4-6-13-5-2-3-7-15(13)16/h2-12H,21-22H2,1H3
InChIKeyDXGGYRNCBMTEKC-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.44
Rot. Bonds3

About [4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate

[4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate (PubChem CID 88677057) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate
PubChem CID88677057
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate
SMILESCC(N)c1cc(C(=O)OC(=O)c2cccc3ccccc23)ccc1N
InChIInChI=1S/C20H18N2O3/c1-12(21)17-11-14(9-10-18(17)22)19(23)25-20(24)16-8-4-6-13-5-2-3-7-15(13)16/h2-12H,21-22H2,1H3
InChIKeyDXGGYRNCBMTEKC-UHFFFAOYSA-N
XLogP3.44
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-methylbenzoyl) naphthalene-1-carboxylate
CID 87635030
naphthalene-1-carbonyl 5-aminonaphthalene-1-carboxylate
CID 174648773
naphthalene-2-carbonyl 5-[6-(naphthalene-1-carbonyloxycarbonyl)naphthalen-1-yl]naphthalene-2-carboxylate
CID 142058643
1-O-(4-ethenylbenzoyl) 2-O-(naphthalene-1-carbonyl) benzene-1,2-dicarboxylate
CID 88527095
2,3-dihydroxybutanedioic acid;(1R)-1-naphthalen-1-ylethanamine
CID 158376535
[(E)-2-(naphthalene-1-carbonyloxy)-1,2-diphenylethenyl] naphthalene-1-carboxylate
CID 134263043
1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
2-aminopropanoic acid;naphthalene-1-carboxamide
CID 174834976
(4-propan-2-yloxycarbonylphenyl)methyl naphthalene-1-carboxylate
CID 925814
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
(2S)-2-amino-3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 173056322
4-amino-2-methyl-1-naphthalen-1-ylbutan-1-one
CID 116595056

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate?
The IUPAC name of [4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate (CID 88677057) is [4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate is CC(N)c1cc(C(=O)OC(=O)c2cccc3ccccc23)ccc1N.
What is the InChIKey of [4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate?
The InChIKey is DXGGYRNCBMTEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12(21)17-11-14(9-10-18(17)22)19(23)25-20(24)16-8-4-6-13-5-2-3-7-15(13)16/h2-12H,21-22H2,1H3.
What are the key properties of [4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate?
[4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(1-aminoethyl)benzoyl] naphthalene-1-carboxylate is sourced from PubChem (CID 88677057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).