[6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate

C16H15N3O3 — CID 118374262

IUPAC[6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)Nc1ccc2cc(OC(=O)C(=C)N)ccc2c1
InChIInChI=1S/C16H15N3O3/c1-9(17)15(20)19-13-5-3-12-8-14(6-4-11(12)7-13)22-16(21)10(2)18/h3-8H,1-2,17-18H2,(H,19,20)
InChIKeyLIQQKYBCSSWQPX-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.63
Rot. Bonds4

About [6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate

[6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate (PubChem CID 118374262) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is [6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate.

Molecular Properties

Compound Name[6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate
PubChem CID118374262
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name[6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)Nc1ccc2cc(OC(=O)C(=C)N)ccc2c1
InChIInChI=1S/C16H15N3O3/c1-9(17)15(20)19-13-5-3-12-8-14(6-4-11(12)7-13)22-16(21)10(2)18/h3-8H,1-2,17-18H2,(H,19,20)
InChIKeyLIQQKYBCSSWQPX-UHFFFAOYSA-N
XLogP1.63
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[4-[4-(2-aminoprop-2-enoylamino)phenyl]phenyl]prop-2-enamide
CID 118374238
[6-(ethoxycarbonylamino)naphthalen-2-yl] acetate
CID 68802695
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
(3,5-dimethoxyphenyl) 2-aminoprop-2-enoate
CID 174817880
methyl 2-[(6-bromonaphthalen-2-yl)amino]-2-oxoacetate
CID 112617488
[6-(3-methoxy-3-oxoprop-1-enyl)naphthalen-2-yl] 2-methylprop-2-enoate
CID 54241956
1-O-(2-fluoroprop-2-enyl) 2-O-naphthalen-2-yl oxalate
CID 138664639
(6-methylnaphthalen-2-yl) 2-iodoprop-2-enoate
CID 130383099
[4-[3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-enoyloxy]phenyl] 2-methylprop-2-enoate
CID 123192484
N-naphthalen-2-yl-2-naphthalen-2-yloxyacetamide
CID 879369
2-chloro-N-(4-methoxyphenyl)prop-2-enamide
CID 29979
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
CID 126555024

Frequently Asked Questions

What is the IUPAC name of [6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate?
The IUPAC name of [6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate (CID 118374262) is [6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate.
What is the SMILES notation for [6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate?
The canonical SMILES for [6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate is C=C(N)C(=O)Nc1ccc2cc(OC(=O)C(=C)N)ccc2c1.
What is the InChIKey of [6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate?
The InChIKey is LIQQKYBCSSWQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-9(17)15(20)19-13-5-3-12-8-14(6-4-11(12)7-13)22-16(21)10(2)18/h3-8H,1-2,17-18H2,(H,19,20).
What are the key properties of [6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate?
[6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate has a molecular weight of 297.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-aminoprop-2-enoylamino)naphthalen-2-yl] 2-aminoprop-2-enoate is sourced from PubChem (CID 118374262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).