4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide

C22H30N4O — CID 135090165

IUPAC4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide
SMILESCN(Cc1n[nH]c2c1CCC2)C(=O)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C22H30N4O/c1-25(16-21-19-7-6-8-20(19)23-24-21)22(27)18-11-9-17(10-12-18)15-26-13-4-2-3-5-14-26/h9-12H,2-8,13-16H2,1H3,(H,23,24)
InChIKeyDOFMSACREQEQJK-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.55
Rot. Bonds5

About 4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide

4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide (PubChem CID 135090165) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide
PubChem CID135090165
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide
SMILESCN(Cc1n[nH]c2c1CCC2)C(=O)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C22H30N4O/c1-25(16-21-19-7-6-8-20(19)23-24-21)22(27)18-11-9-17(10-12-18)15-26-13-4-2-3-5-14-26/h9-12H,2-8,13-16H2,1H3,(H,23,24)
InChIKeyDOFMSACREQEQJK-UHFFFAOYSA-N
XLogP3.55
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-N-methyl-4-(pyrrolidin-1-ylmethyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)furan-2-carboxamide
CID 50960923
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
CID 72878273
4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
CID 70717359
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
CID 26396856
4-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 123169079
N-methyl-2-morpholin-4-yl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
CID 91764997
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 77086051
1-(furan-2-ylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-4-carboxamide
CID 72921377
4-chloro-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 119058792
N-methyl-2-(3-phenylpyrrolidin-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
CID 91786408
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(2-hydroxyphenyl)-N-methylbenzamide
CID 119061772
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxamide
CID 165425789

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide (CID 135090165) is 4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide is CN(Cc1n[nH]c2c1CCC2)C(=O)c1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide?
The InChIKey is DOFMSACREQEQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-25(16-21-19-7-6-8-20(19)23-24-21)22(27)18-11-9-17(10-12-18)15-26-13-4-2-3-5-14-26/h9-12H,2-8,13-16H2,1H3,(H,23,24).
What are the key properties of 4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide?
4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide has a molecular weight of 366.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide is sourced from PubChem (CID 135090165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).