ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate

C20H20N4O4 — CID 67757886

IUPACethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(N)(CN)C(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C20H20N4O4/c1-2-28-19(27)20(23,12-22)17(25)15-4-3-5-16(10-15)24-18(26)14-8-6-13(11-21)7-9-14/h3-10H,2,12,22-23H2,1H3,(H,24,26)
InChIKeySHKUZBMIMXJWKU-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.21
Rot. Bonds7

About ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate

ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate (PubChem CID 67757886) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate
PubChem CID67757886
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Nameethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(N)(CN)C(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C20H20N4O4/c1-2-28-19(27)20(23,12-22)17(25)15-4-3-5-16(10-15)24-18(26)14-8-6-13(11-21)7-9-14/h3-10H,2,12,22-23H2,1H3,(H,24,26)
InChIKeySHKUZBMIMXJWKU-UHFFFAOYSA-N
XLogP1.21
TPSA148.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
N-(3-cyanophenyl)-4-ethoxybenzamide
CID 2707612
4-cyano-N-[3-(ethylaminomethyl)phenyl]benzamide
CID 43601262
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
1-N-(4-cyanophenyl)-3-N-(4-ethoxyphenyl)benzene-1,3-dicarboxamide
CID 109057669
N-(3-cyanophenyl)-4-ethylbenzamide
CID 2552285
4-cyano-N-(3-methylsulfanylphenyl)benzamide
CID 2665655
3-[(4-cyanobenzoyl)amino]-N-cyclopropylbenzamide
CID 16567527
3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide
CID 68711475
3-[(4-ethoxybenzoyl)amino]-N-methylbenzamide
CID 17233089
1-N-(4-cyanophenyl)-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 109050204

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate (CID 67757886) is ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate is CCOC(=O)C(N)(CN)C(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate?
The InChIKey is SHKUZBMIMXJWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-28-19(27)20(23,12-22)17(25)15-4-3-5-16(10-15)24-18(26)14-8-6-13(11-21)7-9-14/h3-10H,2,12,22-23H2,1H3,(H,24,26).
What are the key properties of ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate?
ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate has a molecular weight of 380.40 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-(aminomethyl)-3-[3-[(4-cyanobenzoyl)amino]phenyl]-3-oxopropanoate is sourced from PubChem (CID 67757886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).