ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate

C22H31Cl2N7O5 — CID 135509542

About ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate

ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate (PubChem CID 135509542) has the molecular formula C22H31Cl2N7O5 and a molecular weight of 544.44 g/mol. Its IUPAC name is ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate.

Molecular Properties

• Compound Name: ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate
• PubChem CID: 135509542
• Molecular Formula: C22H31Cl2N7O5
• Molecular Weight: 544.44 g/mol
• Exact Mass: 543.18
• IUPAC Name: ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate
• SMILES: CCOC(C)=O.COC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)/N=N/Nc1nc[nH]c1C(N)=O
• InChI: InChI=1S/C18H23Cl2N7O3.C4H8O2/c1-30-18(29)14(24-26-25-17-15(16(21)28)22-11-23-17)10-12-2-4-13(5-3-12)27(8-6-19)9-7-20;1-3-6-4(2)5/h2-5,11,14H,6-10H2,1H3,(H2,21,28)(H,22,23)(H,24,25);3H2,1-2H3
• InChIKey: AAIVXYAICMGKAK-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 164.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate?

The IUPAC name of ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate (CID 135509542) is ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate.

What is the SMILES notation for ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate?

The canonical SMILES for ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate is CCOC(C)=O.COC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)/N=N/Nc1nc[nH]c1C(N)=O.

What is the InChIKey of ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate?

The InChIKey is AAIVXYAICMGKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N7O3.C4H8O2/c1-30-18(29)14(24-26-25-17-15(16(21)28)22-11-23-17)10-12-2-4-13(5-3-12)27(8-6-19)9-7-20;1-3-6-4(2)5/h2-5,11,14H,6-10H2,1H3,(H2,21,28)(H,22,23)(H,24,25);3H2,1-2H3.

What are the key properties of ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate?

ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate has a molecular weight of 544.44 g/mol, XLogP of 2.93, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl acetate;methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(5-carbamoyl-1H-imidazol-4-yl)amino]diazenyl]propanoate is sourced from PubChem (CID 135509542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).