2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride

C21H33ClN4O2 — CID 120997636

IUPAC2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1.Cl
InChIInChI=1S/C21H32N4O2.ClH/c1-21(2,3)20(27)23-14-16-4-6-17(7-5-16)19(26)25-11-8-18(15-25)24-12-9-22-10-13-24;/h4-7,18,22H,8-15H2,1-3H3,(H,23,27);1H
InChIKeyOPXFAYKWUMWSFX-UHFFFAOYSA-N
MW408.97 g/mol
LogP1.89
Rot. Bonds4

About 2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride

2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride (PubChem CID 120997636) has the molecular formula C21H33ClN4O2 and a molecular weight of 408.97 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride
PubChem CID120997636
Molecular FormulaC21H33ClN4O2
Molecular Weight408.97 g/mol
Exact Mass408.23
IUPAC Name2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1.Cl
InChIInChI=1S/C21H32N4O2.ClH/c1-21(2,3)20(27)23-14-16-4-6-17(7-5-16)19(26)25-11-8-18(15-25)24-12-9-22-10-13-24;/h4-7,18,22H,8-15H2,1-3H3,(H,23,27);1H
InChIKeyOPXFAYKWUMWSFX-UHFFFAOYSA-N
XLogP1.89
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 120997852
N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 120655760
(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120995892
4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propan-2-ylbenzamide;hydrochloride
CID 120995696
N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120997534
2-methyl-N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 120997281
N-[[4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 119622496
[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996500
N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120994656
(1-tert-butylpyrazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997987
2,2-dimethyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120996566
4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450570

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride?
The IUPAC name of 2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride (CID 120997636) is 2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride?
The canonical SMILES for 2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride is CC(C)(C)C(=O)NCc1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1.Cl.
What is the InChIKey of 2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride?
The InChIKey is OPXFAYKWUMWSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.ClH/c1-21(2,3)20(27)23-14-16-4-6-17(7-5-16)19(26)25-11-8-18(15-25)24-12-9-22-10-13-24;/h4-7,18,22H,8-15H2,1-3H3,(H,23,27);1H.
What are the key properties of 2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride?
2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride has a molecular weight of 408.97 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120997636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).