4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride

C33H51ClN4O5 — CID 67635434

About 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride

4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride (PubChem CID 67635434) has the molecular formula C33H51ClN4O5 and a molecular weight of 619.25 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
• PubChem CID: 67635434
• Molecular Formula: C33H51ClN4O5
• Molecular Weight: 619.25 g/mol
• Exact Mass: 618.35
• IUPAC Name: 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)c(OCC(=O)N(C(C)C)C(C)C)c2)cc1
• InChI: InChI=1S/C33H50N4O5.ClH/c1-22(2)36(23(3)4)31(38)21-42-30-20-28(16-17-29(30)33(39)37(24(5)6)25(7)8)41-19-11-9-10-18-40-27-14-12-26(13-15-27)32(34)35;/h12-17,20,22-25H,9-11,18-19,21H2,1-8H3,(H3,34,35);1H
• InChIKey: STZNKWRQUMIVQV-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 118.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.25
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride (CID 67635434) is 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride?

The canonical SMILES for 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(OCCCCCOc2ccc(C(=O)N(C(C)C)C(C)C)c(OCC(=O)N(C(C)C)C(C)C)c2)cc1.

What is the InChIKey of 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride?

The InChIKey is STZNKWRQUMIVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N4O5.ClH/c1-22(2)36(23(3)4)31(38)21-42-30-20-28(16-17-29(30)33(39)37(24(5)6)25(7)8)41-19-11-9-10-18-40-27-14-12-26(13-15-27)32(34)35;/h12-17,20,22-25H,9-11,18-19,21H2,1-8H3,(H3,34,35);1H.

What are the key properties of 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride?

4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride has a molecular weight of 619.25 g/mol, XLogP of 6.30, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 67635434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).