N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide

C37H45Cl2N9O3 — CID 20703639

About N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide

N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide (PubChem CID 20703639) has the molecular formula C37H45Cl2N9O3 and a molecular weight of 734.73 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
• PubChem CID: 20703639
• Molecular Formula: C37H45Cl2N9O3
• Molecular Weight: 734.73 g/mol
• Exact Mass: 733.30
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
• SMILES: CCN1CCN(C(=O)C2(c3cccnc3)CCN(CCC(CN(C)C(=O)c3cc(-n4cnnn4)ccc3OC)c3ccc(Cl)c(Cl)c3)CC2)CC1
• InChI: InChI=1S/C37H45Cl2N9O3/c1-4-45-18-20-47(21-19-45)36(50)37(29-6-5-14-40-24-29)12-16-46(17-13-37)15-11-28(27-7-9-32(38)33(39)22-27)25-44(2)35(49)31-23-30(8-10-34(31)51-3)48-26-41-42-43-48/h5-10,14,22-24,26,28H,4,11-13,15-21,25H2,1-3H3
• InChIKey: TURHCTKNVAQZLD-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 112.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.73
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?

The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide (CID 20703639) is N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide.

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide is CCN1CCN(C(=O)C2(c3cccnc3)CCN(CCC(CN(C)C(=O)c3cc(-n4cnnn4)ccc3OC)c3ccc(Cl)c(Cl)c3)CC2)CC1.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?

The InChIKey is TURHCTKNVAQZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45Cl2N9O3/c1-4-45-18-20-47(21-19-45)36(50)37(29-6-5-14-40-24-29)12-16-46(17-13-37)15-11-28(27-7-9-32(38)33(39)22-27)25-44(2)35(49)31-23-30(8-10-34(31)51-3)48-26-41-42-43-48/h5-10,14,22-24,26,28H,4,11-13,15-21,25H2,1-3H3.

What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?

N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide has a molecular weight of 734.73 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 20703639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).