N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

C28H27Cl2N3O2 — CID 11555258

About N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 11555258) has the molecular formula C28H27Cl2N3O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
• PubChem CID: 11555258
• Molecular Formula: C28H27Cl2N3O2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
• SMILES: O=C(C1=C(c2cccc(OCc3ccncc3)c2)CCNC1)N(Cc1cccc(Cl)c1Cl)C1CC1
• InChI: InChI=1S/C28H27Cl2N3O2/c29-26-6-2-4-21(27(26)30)17-33(22-7-8-22)28(34)25-16-32-14-11-24(25)20-3-1-5-23(15-20)35-18-19-9-12-31-13-10-19/h1-6,9-10,12-13,15,22,32H,7-8,11,14,16-18H2
• InChIKey: CPRGGGVZFNNSOW-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The IUPAC name of N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 11555258) is N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

What is the SMILES notation for N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The canonical SMILES for N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is O=C(C1=C(c2cccc(OCc3ccncc3)c2)CCNC1)N(Cc1cccc(Cl)c1Cl)C1CC1.

What is the InChIKey of N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The InChIKey is CPRGGGVZFNNSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2/c29-26-6-2-4-21(27(26)30)17-33(22-7-8-22)28(34)25-16-32-14-11-24(25)20-3-1-5-23(15-20)35-18-19-9-12-31-13-10-19/h1-6,9-10,12-13,15,22,32H,7-8,11,14,16-18H2.

What are the key properties of N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 508.45 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 11555258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).