N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide

C21H28N4O2 — CID 46987826

IUPACN'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide
SMILESCC(C)c1ccccc1NC(=O)CCC(=O)N(C)Cc1n[nH]c2c1CCC2
InChIInChI=1S/C21H28N4O2/c1-14(2)15-7-4-5-9-17(15)22-20(26)11-12-21(27)25(3)13-19-16-8-6-10-18(16)23-24-19/h4-5,7,9,14H,6,8,10-13H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyYZRHPGRBIJPJEZ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.40
Rot. Bonds7

About N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide

N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide (PubChem CID 46987826) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide
PubChem CID46987826
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide
SMILESCC(C)c1ccccc1NC(=O)CCC(=O)N(C)Cc1n[nH]c2c1CCC2
InChIInChI=1S/C21H28N4O2/c1-14(2)15-7-4-5-9-17(15)22-20(26)11-12-21(27)25(3)13-19-16-8-6-10-18(16)23-24-19/h4-5,7,9,14H,6,8,10-13H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyYZRHPGRBIJPJEZ-UHFFFAOYSA-N
XLogP3.40
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-2-hydroxy-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
CID 91760765
2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 4907047
4-amino-N-(2-propan-2-ylphenyl)pentanamide;hydrochloride
CID 120558713
3-amino-N-(2-propan-2-ylphenyl)propanamide;hydrochloride
CID 71828995
3-(4-acetylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 109018344
1-N,2-N,3-N,4-N-tetrakis(2-propan-2-ylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992289
2-[(3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
CID 125157100
2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide
CID 45174306
N-(2-propan-2-ylphenyl)propanamide
CID 723442
2-iodo-N-(2-propan-2-ylphenyl)acetamide
CID 4198881
3-(4-phenylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 109027170
2-methyl-5-oxo-5-(2-propan-2-ylanilino)pentanoic acid
CID 112517159

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide?
The IUPAC name of N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide (CID 46987826) is N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide.
What is the SMILES notation for N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide?
The canonical SMILES for N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide is CC(C)c1ccccc1NC(=O)CCC(=O)N(C)Cc1n[nH]c2c1CCC2.
What is the InChIKey of N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide?
The InChIKey is YZRHPGRBIJPJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14(2)15-7-4-5-9-17(15)22-20(26)11-12-21(27)25(3)13-19-16-8-6-10-18(16)23-24-19/h4-5,7,9,14H,6,8,10-13H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide?
N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide has a molecular weight of 368.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide is sourced from PubChem (CID 46987826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).