N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide

C22H32N4O — CID 122561281

IUPACN-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide
SMILESCCn1ncc(-c2cccc(C(=O)N(C)CCN3CCCCCC3)c2)c1C
InChIInChI=1S/C22H32N4O/c1-4-26-18(2)21(17-23-26)19-10-9-11-20(16-19)22(27)24(3)14-15-25-12-7-5-6-8-13-25/h9-11,16-17H,4-8,12-15H2,1-3H3
InChIKeyQPOTVMBCBHYLBE-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.83
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide

N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide (PubChem CID 122561281) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide
PubChem CID122561281
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide
SMILESCCn1ncc(-c2cccc(C(=O)N(C)CCN3CCCCCC3)c2)c1C
InChIInChI=1S/C22H32N4O/c1-4-26-18(2)21(17-23-26)19-10-9-11-20(16-19)22(27)24(3)14-15-25-12-7-5-6-8-13-25/h9-11,16-17H,4-8,12-15H2,1-3H3
InChIKeyQPOTVMBCBHYLBE-UHFFFAOYSA-N
XLogP3.83
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1-ethyl-5-methylpyrazol-4-yl)phenyl]ethanone
CID 66096178
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CID 110753524
N-methyl-N-(2-piperidin-1-ylethyl)pyridine-4-carboxamide
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N-methyl-N-(2-piperidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 110752384
2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide
CID 63207878
N-(2-hydroxyethyl)-N-methyl-3-(1-methylpyrazol-4-yl)benzamide
CID 110486259
4-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 123169079
3-(3-aminoprop-1-ynyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63208988
3-hydroxy-4-iodo-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 104628289
N-(2-imidazol-1-ylethyl)-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]benzamide
CID 122572148
3-bromo-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 110753209
N-methyl-3-[(3-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 56509866

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide (CID 122561281) is N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide is CCn1ncc(-c2cccc(C(=O)N(C)CCN3CCCCCC3)c2)c1C.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide?
The InChIKey is QPOTVMBCBHYLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-4-26-18(2)21(17-23-26)19-10-9-11-20(16-19)22(27)24(3)14-15-25-12-7-5-6-8-13-25/h9-11,16-17H,4-8,12-15H2,1-3H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide?
N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide has a molecular weight of 368.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-(1-ethyl-5-methylpyrazol-4-yl)-N-methylbenzamide is sourced from PubChem (CID 122561281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).