ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate

C20H22N4O6 — CID 5176579

IUPACethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(=CNc1cccc2c(N)cccc12)C(=O)NC(=O)OCC
InChIInChI=1S/C20H22N4O6/c1-3-29-19(27)23-17(25)14(18(26)24-20(28)30-4-2)11-22-16-10-6-7-12-13(16)8-5-9-15(12)21/h5-11,22H,3-4,21H2,1-2H3,(H,23,25,27)(H,24,26,28)
InChIKeySNPIQKOYVWLDGU-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.26
Rot. Bonds6

About ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate

ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate (PubChem CID 5176579) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate
PubChem CID5176579
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Nameethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(=CNc1cccc2c(N)cccc12)C(=O)NC(=O)OCC
InChIInChI=1S/C20H22N4O6/c1-3-29-19(27)23-17(25)14(18(26)24-20(28)30-4-2)11-22-16-10-6-7-12-13(16)8-5-9-15(12)21/h5-11,22H,3-4,21H2,1-2H3,(H,23,25,27)(H,24,26,28)
InChIKeySNPIQKOYVWLDGU-UHFFFAOYSA-N
XLogP2.26
TPSA148.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(2-methoxyanilino)prop-2-enoyl]carbamate
CID 3493617
diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate
CID 3954380
ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamate
CID 45034304
ethyl N-[2-(ethoxycarbonylcarbamoyl)-3-(9H-fluoren-3-ylamino)prop-2-enoyl]carbamate
CID 45034303
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate
CID 10709539
(Z)-4-(2-aminoanilino)-3-bromobut-3-en-2-one
CID 100953946
ethyl N-(4-aminonaphthalen-1-yl)sulfonylcarbamate
CID 174606445
4-[(2-methylpropan-2-yl)oxy]butyl N-(5-aminonaphthalen-1-yl)carbamate
CID 11078039
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid
CID 118092145

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate (CID 5176579) is ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate is CCOC(=O)NC(=O)C(=CNc1cccc2c(N)cccc12)C(=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate?
The InChIKey is SNPIQKOYVWLDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-3-29-19(27)23-17(25)14(18(26)24-20(28)30-4-2)11-22-16-10-6-7-12-13(16)8-5-9-15(12)21/h5-11,22H,3-4,21H2,1-2H3,(H,23,25,27)(H,24,26,28).
What are the key properties of ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate?
ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate has a molecular weight of 414.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(5-aminonaphthalen-1-yl)amino]-2-(ethoxycarbonylcarbamoyl)prop-2-enoyl]carbamate is sourced from PubChem (CID 5176579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).