ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate

C24H26N6O4 — CID 135643695

IUPACethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C(N)=N\C(N)=N\c1nc(C)c2cc(OCC)ccc2n1)=C(/O)c1ccccc1
InChIInChI=1S/C24H26N6O4/c1-4-33-16-11-12-18-17(13-16)14(3)27-24(28-18)30-23(26)29-21(25)19(22(32)34-5-2)20(31)15-9-7-6-8-10-15/h6-13,31H,4-5H2,1-3H3,(H4,25,26,27,28,29,30)/b20-19+
InChIKeyMREOTFFKJONXLR-FMQUCBEESA-N
MW462.51 g/mol
LogP3.17
Rot. Bonds7

About ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate

ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate (PubChem CID 135643695) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate
PubChem CID135643695
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Nameethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C(N)=N\C(N)=N\c1nc(C)c2cc(OCC)ccc2n1)=C(/O)c1ccccc1
InChIInChI=1S/C24H26N6O4/c1-4-33-16-11-12-18-17(13-16)14(3)27-24(28-18)30-23(26)29-21(25)19(22(32)34-5-2)20(31)15-9-7-6-8-10-15/h6-13,31H,4-5H2,1-3H3,(H4,25,26,27,28,29,30)/b20-19+
InChIKeyMREOTFFKJONXLR-FMQUCBEESA-N
XLogP3.17
TPSA158.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-hydroxy-2-[N'-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-phenylprop-2-enoate
CID 135520920
ethyl (Z)-2-[(Z)-N'-[(E)-N'-(4,7-dimethylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135907578
N-[N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135406367
1-cyclohexyl-3-[N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]urea
CID 135452734
1-cyclohexyl-3-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]urea
CID 135546025
N-[(E)-N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]acetamide
CID 135637427
2-[N-[N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-C-methylcarbonimidoyl]benzoic acid
CID 5173293
N-[(Z)-N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135504316
benzamide;1,4-diethoxybenzene
CID 162120306
ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate
CID 135439073
N-[N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135430047
N-[N'-(6-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide
CID 135492108

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate (CID 135643695) is ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate is CCOC(=O)C(/C(N)=N\C(N)=N\c1nc(C)c2cc(OCC)ccc2n1)=C(/O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate?
The InChIKey is MREOTFFKJONXLR-FMQUCBEESA-N. The full InChI is InChI=1S/C24H26N6O4/c1-4-33-16-11-12-18-17(13-16)14(3)27-24(28-18)30-23(26)29-21(25)19(22(32)34-5-2)20(31)15-9-7-6-8-10-15/h6-13,31H,4-5H2,1-3H3,(H4,25,26,27,28,29,30)/b20-19+.
What are the key properties of ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate?
ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate has a molecular weight of 462.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(E)-N'-[(E)-N'-(6-ethoxy-4-methylquinazolin-2-yl)carbamimidoyl]carbamimidoyl]-3-hydroxy-3-phenylprop-2-enoate is sourced from PubChem (CID 135643695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).