1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine

C27H33N3O3 — CID 10433759

About 1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine

1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine (PubChem CID 10433759) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine
• PubChem CID: 10433759
• Molecular Formula: C27H33N3O3
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.25
• IUPAC Name: 1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine
• SMILES: CCN(CC)c1ccc(N(Cc2cccnc2)c2ccc(OC)c(O[C@@H]3CCOC3)c2)cc1
• InChI: InChI=1S/C27H33N3O3/c1-4-29(5-2)22-8-10-23(11-9-22)30(19-21-7-6-15-28-18-21)24-12-13-26(31-3)27(17-24)33-25-14-16-32-20-25/h6-13,15,17-18,25H,4-5,14,16,19-20H2,1-3H3/t25-/m1/s1
• InChIKey: HRFDEUJEQHQRQZ-RUZDIDTESA-N
• XLogP: 5.44
• TPSA: 47.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine?

The IUPAC name of 1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine (CID 10433759) is 1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine.

What is the SMILES notation for 1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine?

The canonical SMILES for 1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine is CCN(CC)c1ccc(N(Cc2cccnc2)c2ccc(OC)c(O[C@@H]3CCOC3)c2)cc1.

What is the InChIKey of 1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine?

The InChIKey is HRFDEUJEQHQRQZ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-29(5-2)22-8-10-23(11-9-22)30(19-21-7-6-15-28-18-21)24-12-13-26(31-3)27(17-24)33-25-14-16-32-20-25/h6-13,15,17-18,25H,4-5,14,16,19-20H2,1-3H3/t25-/m1/s1.

What are the key properties of 1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine?

1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine has a molecular weight of 447.58 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N-diethyl-4-N-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-4-N-(pyridin-3-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 10433759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).