3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C31H30ClN5O6 — CID 72513805

About 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 72513805) has the molecular formula C31H30ClN5O6 and a molecular weight of 604.06 g/mol. Its IUPAC name is 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
• PubChem CID: 72513805
• Molecular Formula: C31H30ClN5O6
• Molecular Weight: 604.06 g/mol
• Exact Mass: 603.19
• IUPAC Name: 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
• SMILES: CN(C)CCN(Cc1ccccc1[N+](=O)[O-])C(=O)COc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
• InChI: InChI=1S/C31H30ClN5O6/c1-35(2)15-16-36(19-23-7-3-6-10-27(23)37(41)42)30(39)20-43-29-14-12-22(24-8-4-5-9-25(24)29)18-33-34-31(40)21-11-13-28(38)26(32)17-21/h3-14,17-18,38H,15-16,19-20H2,1-2H3,(H,34,40)
• InChIKey: KDHDPIRELRHLFZ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 137.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.06
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The IUPAC name of 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 72513805) is 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

What is the SMILES notation for 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The canonical SMILES for 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is CN(C)CCN(Cc1ccccc1[N+](=O)[O-])C(=O)COc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.

What is the InChIKey of 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

The InChIKey is KDHDPIRELRHLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O6/c1-35(2)15-16-36(19-23-7-3-6-10-27(23)37(41)42)30(39)20-43-29-14-12-22(24-8-4-5-9-25(24)29)18-33-34-31(40)21-11-13-28(38)26(32)17-21/h3-14,17-18,38H,15-16,19-20H2,1-2H3,(H,34,40).

What are the key properties of 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?

3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 604.06 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-[(2-nitrophenyl)methyl]amino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 72513805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).