methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate

C19H20N2O4 — CID 57423453

IUPACmethyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc3ccccc3cc2N)CCC(=O)CC1
InChIInChI=1S/C19H20N2O4/c1-25-18(24)19(8-6-14(22)7-9-19)21-17(23)15-10-12-4-2-3-5-13(12)11-16(15)20/h2-5,10-11H,6-9,20H2,1H3,(H,21,23)
InChIKeyPDMMKLRDPMUIFG-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.21
Rot. Bonds3

About methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate

methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate (PubChem CID 57423453) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate
PubChem CID57423453
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc3ccccc3cc2N)CCC(=O)CC1
InChIInChI=1S/C19H20N2O4/c1-25-18(24)19(8-6-14(22)7-9-19)21-17(23)15-10-12-4-2-3-5-13(12)11-16(15)20/h2-5,10-11H,6-9,20H2,1H3,(H,21,23)
InChIKeyPDMMKLRDPMUIFG-UHFFFAOYSA-N
XLogP2.21
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate (CID 57423453) is methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2cc3ccccc3cc2N)CCC(=O)CC1.
What is the InChIKey of methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate?
The InChIKey is PDMMKLRDPMUIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-18(24)19(8-6-14(22)7-9-19)21-17(23)15-10-12-4-2-3-5-13(12)11-16(15)20/h2-5,10-11H,6-9,20H2,1H3,(H,21,23).
What are the key properties of methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate?
methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 57423453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).