N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide

C29H33ClN4O4 — CID 139805211

About N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide

N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide (PubChem CID 139805211) has the molecular formula C29H33ClN4O4 and a molecular weight of 537.06 g/mol. Its IUPAC name is N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide
• PubChem CID: 139805211
• Molecular Formula: C29H33ClN4O4
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.22
• IUPAC Name: N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(N(Cl)C(=O)c3ccc(N=C(N)N)cc3)cc1)O2
• InChI: InChI=1S/C29H33ClN4O4/c1-17-18(2)26-24(19(3)25(17)35)13-14-29(4,38-26)15-16-37-23-11-9-22(10-12-23)34(30)27(36)20-5-7-21(8-6-20)33-28(31)32/h5-12,35H,13-16H2,1-4H3,(H4,31,32,33)
• InChIKey: GVACQHUUWLAZCY-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 123.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide?

The IUPAC name of N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide (CID 139805211) is N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide.

What is the SMILES notation for N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide?

The canonical SMILES for N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(N(Cl)C(=O)c3ccc(N=C(N)N)cc3)cc1)O2.

What is the InChIKey of N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide?

The InChIKey is GVACQHUUWLAZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4/c1-17-18(2)26-24(19(3)25(17)35)13-14-29(4,38-26)15-16-37-23-11-9-22(10-12-23)34(30)27(36)20-5-7-21(8-6-20)33-28(31)32/h5-12,35H,13-16H2,1-4H3,(H4,31,32,33).

What are the key properties of N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide?

N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide has a molecular weight of 537.06 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-chloro-4-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]benzamide is sourced from PubChem (CID 139805211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).