ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate

C19H26N4O3 — CID 91405703

IUPACethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate
SMILESC=C/C(=N\C=CC)N(CCC(=O)OCC)C(=O)c1ccc(NC)c(N)c1
InChIInChI=1S/C19H26N4O3/c1-5-11-22-17(6-2)23(12-10-18(24)26-7-3)19(25)14-8-9-16(21-4)15(20)13-14/h5-6,8-9,11,13,21H,2,7,10,12,20H2,1,3-4H3/b11-5?,22-17+
InChIKeyGCLQXMXLFZDXQI-SWVFZSHRSA-N
MW358.44 g/mol
LogP2.82
Rot. Bonds8

About ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate

ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate (PubChem CID 91405703) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate
PubChem CID91405703
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nameethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate
SMILESC=C/C(=N\C=CC)N(CCC(=O)OCC)C(=O)c1ccc(NC)c(N)c1
InChIInChI=1S/C19H26N4O3/c1-5-11-22-17(6-2)23(12-10-18(24)26-7-3)19(25)14-8-9-16(21-4)15(20)13-14/h5-6,8-9,11,13,21H,2,7,10,12,20H2,1,3-4H3/b11-5?,22-17+
InChIKeyGCLQXMXLFZDXQI-SWVFZSHRSA-N
XLogP2.82
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(N-[3-amino-4-(methylamino)benzoyl]anilino)propanoate
CID 18412328
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-3-ylamino]propanoate
CID 163203141
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 141446901
ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate
CID 88954755
ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
CID 71494900
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
CID 61306021
ethyl 3-(4-acetyl-N-methylanilino)propanoate
CID 62004461
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 56598198
ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate
CID 112705954
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate?
The IUPAC name of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate (CID 91405703) is ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate is C=C/C(=N\C=CC)N(CCC(=O)OCC)C(=O)c1ccc(NC)c(N)c1.
What is the InChIKey of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate?
The InChIKey is GCLQXMXLFZDXQI-SWVFZSHRSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-5-11-22-17(6-2)23(12-10-18(24)26-7-3)19(25)14-8-9-16(21-4)15(20)13-14/h5-6,8-9,11,13,21H,2,7,10,12,20H2,1,3-4H3/b11-5?,22-17+.
What are the key properties of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate?
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate has a molecular weight of 358.44 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(C-ethenyl-N-prop-1-enylcarbonimidoyl)amino]propanoate is sourced from PubChem (CID 91405703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).