N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide

C27H32N4O3 — CID 42857609

About N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide

N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide (PubChem CID 42857609) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
• PubChem CID: 42857609
• Molecular Formula: C27H32N4O3
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.25
• IUPAC Name: N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
• SMILES: COc1cccc(CN2CCCN(c3ccc(NC(=O)c4ccccc4C)cn3)CC2)c1OC
• InChI: InChI=1S/C27H32N4O3/c1-20-8-4-5-10-23(20)27(32)29-22-12-13-25(28-18-22)31-15-7-14-30(16-17-31)19-21-9-6-11-24(33-2)26(21)34-3/h4-6,8-13,18H,7,14-17,19H2,1-3H3,(H,29,32)
• InChIKey: PWYHYDOXCCKYAX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide?

The IUPAC name of N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide (CID 42857609) is N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide.

What is the SMILES notation for N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide?

The canonical SMILES for N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide is COc1cccc(CN2CCCN(c3ccc(NC(=O)c4ccccc4C)cn3)CC2)c1OC.

What is the InChIKey of N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide?

The InChIKey is PWYHYDOXCCKYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-20-8-4-5-10-23(20)27(32)29-22-12-13-25(28-18-22)31-15-7-14-30(16-17-31)19-21-9-6-11-24(33-2)26(21)34-3/h4-6,8-13,18H,7,14-17,19H2,1-3H3,(H,29,32).

What are the key properties of N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide?

N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide has a molecular weight of 460.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 42857609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).