2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide

C34H37ClN4O2 — CID 123751981

About 2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide

2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide (PubChem CID 123751981) has the molecular formula C34H37ClN4O2 and a molecular weight of 569.15 g/mol. Its IUPAC name is 2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
• PubChem CID: 123751981
• Molecular Formula: C34H37ClN4O2
• Molecular Weight: 569.15 g/mol
• Exact Mass: 568.26
• IUPAC Name: 2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide
• SMILES: CCN(CC)c1ccc(NC(O)c2cccc(CCl)c2)c(-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1
• InChI: InChI=1S/C34H37ClN4O2/c1-3-39(4-2)27-15-16-31(38-33(40)25-12-7-9-23(19-25)22-35)29(21-27)32-20-26(17-18-36-32)34(41)37-30-14-8-11-24-10-5-6-13-28(24)30/h5-7,9-10,12-13,15-21,30,33,38,40H,3-4,8,11,14,22H2,1-2H3,(H,37,41)
• InChIKey: PAUQTNZOVDUWLA-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.15
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide?

The IUPAC name of 2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide (CID 123751981) is 2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide.

What is the SMILES notation for 2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide?

The canonical SMILES for 2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide is CCN(CC)c1ccc(NC(O)c2cccc(CCl)c2)c(-c2cc(C(=O)NC3CCCc4ccccc43)ccn2)c1.

What is the InChIKey of 2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide?

The InChIKey is PAUQTNZOVDUWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O2/c1-3-39(4-2)27-15-16-31(38-33(40)25-12-7-9-23(19-25)22-35)29(21-27)32-20-26(17-18-36-32)34(41)37-30-14-8-11-24-10-5-6-13-28(24)30/h5-7,9-10,12-13,15-21,30,33,38,40H,3-4,8,11,14,22H2,1-2H3,(H,37,41).

What are the key properties of 2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide?

2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide has a molecular weight of 569.15 g/mol, XLogP of 7.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[3-(chloromethyl)phenyl]-hydroxymethyl]amino]-5-(diethylamino)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 123751981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).