4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide

C21H25ClN4O3 — CID 24620157

IUPAC4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide
SMILESCOc1ccc(CN2CCCN(C(=O)CNC(=O)c3cc(Cl)ccn3)CC2)cc1
InChIInChI=1S/C21H25ClN4O3/c1-29-18-5-3-16(4-6-18)15-25-9-2-10-26(12-11-25)20(27)14-24-21(28)19-13-17(22)7-8-23-19/h3-8,13H,2,9-12,14-15H2,1H3,(H,24,28)
InChIKeyJGDRZMMOBYHJPY-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.21
Rot. Bonds6

About 4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide

4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide (PubChem CID 24620157) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide
PubChem CID24620157
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide
SMILESCOc1ccc(CN2CCCN(C(=O)CNC(=O)c3cc(Cl)ccn3)CC2)cc1
InChIInChI=1S/C21H25ClN4O3/c1-29-18-5-3-16(4-6-18)15-25-9-2-10-26(12-11-25)20(27)14-24-21(28)19-13-17(22)7-8-23-19/h3-8,13H,2,9-12,14-15H2,1H3,(H,24,28)
InChIKeyJGDRZMMOBYHJPY-UHFFFAOYSA-N
XLogP2.21
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide with MolForge

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Related Compounds

4-chloro-N-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide
CID 9183391
4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 30953662
4-chloro-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 7802633
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
2,4-difluoro-N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 24596002
4-chloro-N-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide
CID 9255619
4-chloro-N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]pyridine-2-carboxamide
CID 9255618
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364
4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313581
(4-chloro-1H-pyrrol-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810863
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
N-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 46410154

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide?
The IUPAC name of 4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide (CID 24620157) is 4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide is COc1ccc(CN2CCCN(C(=O)CNC(=O)c3cc(Cl)ccn3)CC2)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide?
The InChIKey is JGDRZMMOBYHJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-29-18-5-3-16(4-6-18)15-25-9-2-10-26(12-11-25)20(27)14-24-21(28)19-13-17(22)7-8-23-19/h3-8,13H,2,9-12,14-15H2,1H3,(H,24,28).
What are the key properties of 4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide?
4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 24620157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).