4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid

C29H31N3O4 — CID 143640840

About 4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid

4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid (PubChem CID 143640840) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid
• PubChem CID: 143640840
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: 4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid
• SMILES: [H]/N=C(/C(CC(=O)O)c1ccc(OCc2ccc3c(c2)CCC(Oc2ccccc2)C3)cc1)N(C)/C=N/[H]
• InChI: InChI=1S/C29H31N3O4/c1-32(19-30)29(31)27(17-28(33)34)21-9-12-24(13-10-21)35-18-20-7-8-23-16-26(14-11-22(23)15-20)36-25-5-3-2-4-6-25/h2-10,12-13,15,19,26-27,30-31H,11,14,16-18H2,1H3,(H,33,34)/b30-19+,31-29-
• InChIKey: KDBCAJAOZJVHOO-COAHKADWSA-N
• XLogP: 5.28
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.28
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'}

Frequently Asked Questions

What is the IUPAC name of 4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid?

The IUPAC name of 4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid (CID 143640840) is 4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid.

What is the SMILES notation for 4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid?

The canonical SMILES for 4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid is [H]/N=C(/C(CC(=O)O)c1ccc(OCc2ccc3c(c2)CCC(Oc2ccccc2)C3)cc1)N(C)/C=N/[H].

What is the InChIKey of 4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid?

The InChIKey is KDBCAJAOZJVHOO-COAHKADWSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-32(19-30)29(31)27(17-28(33)34)21-9-12-24(13-10-21)35-18-20-7-8-23-16-26(14-11-22(23)15-20)36-25-5-3-2-4-6-25/h2-10,12-13,15,19,26-27,30-31H,11,14,16-18H2,1H3,(H,33,34)/b30-19+,31-29-.

What are the key properties of 4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid?

4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid has a molecular weight of 485.58 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-imino-4-[methanimidoyl(methyl)amino]-3-[4-[(6-phenoxy-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]phenyl]butanoic acid is sourced from PubChem (CID 143640840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).