N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide

C25H28N4O2 — CID 42857527

IUPACN-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCCN(Cc4ccccc4)CC3)nc2)cc1
InChIInChI=1S/C25H28N4O2/c1-31-23-11-8-21(9-12-23)25(30)27-22-10-13-24(26-18-22)29-15-5-14-28(16-17-29)19-20-6-3-2-4-7-20/h2-4,6-13,18H,5,14-17,19H2,1H3,(H,27,30)
InChIKeyOFIXSSHMDBEZKS-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.05
Rot. Bonds6

About N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide

N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide (PubChem CID 42857527) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
PubChem CID42857527
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCCN(Cc4ccccc4)CC3)nc2)cc1
InChIInChI=1S/C25H28N4O2/c1-31-23-11-8-21(9-12-23)25(30)27-22-10-13-24(26-18-22)29-15-5-14-28(16-17-29)19-20-6-3-2-4-7-20/h2-4,6-13,18H,5,14-17,19H2,1H3,(H,27,30)
InChIKeyOFIXSSHMDBEZKS-UHFFFAOYSA-N
XLogP4.05
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850230
N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857590
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 113015890
1-(4-methoxyphenyl)-3-[6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 83285336
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
2-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850234
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
CID 46054009
N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42857602
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
4-methyl-N-[6-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857364
6-(4-benzylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 109159539
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]thiophene-2-carboxamide
CID 42857505

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide?
The IUPAC name of N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide (CID 42857527) is N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide.
What is the SMILES notation for N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide?
The canonical SMILES for N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(N3CCCN(Cc4ccccc4)CC3)nc2)cc1.
What is the InChIKey of N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide?
The InChIKey is OFIXSSHMDBEZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-31-23-11-8-21(9-12-23)25(30)27-22-10-13-24(26-18-22)29-15-5-14-28(16-17-29)19-20-6-3-2-4-7-20/h2-4,6-13,18H,5,14-17,19H2,1H3,(H,27,30).
What are the key properties of N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide?
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide has a molecular weight of 416.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide is sourced from PubChem (CID 42857527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).