N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide

C17H32N4O2 — CID 164633487

IUPACN-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide
SMILESCC(=O)N1CC[C@H](NC(=O)N2CCN(CCC(C)(C)C)CC2)C1
InChIInChI=1S/C17H32N4O2/c1-14(22)21-7-5-15(13-21)18-16(23)20-11-9-19(10-12-20)8-6-17(2,3)4/h15H,5-13H2,1-4H3,(H,18,23)/t15-/m0/s1
InChIKeyBJRBWNDEACGSLG-HNNXBMFYSA-N
MW324.47 g/mol
LogP1.37
Rot. Bonds3

About N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide

N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide (PubChem CID 164633487) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide
PubChem CID164633487
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC NameN-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide
SMILESCC(=O)N1CC[C@H](NC(=O)N2CCN(CCC(C)(C)C)CC2)C1
InChIInChI=1S/C17H32N4O2/c1-14(22)21-7-5-15(13-21)18-16(23)20-11-9-19(10-12-20)8-6-17(2,3)4/h15H,5-13H2,1-4H3,(H,18,23)/t15-/m0/s1
InChIKeyBJRBWNDEACGSLG-HNNXBMFYSA-N
XLogP1.37
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Acetylpiperidin-4-yl)imidazolidin-2-one
CID 61061921
2-ethyl-3-oxo-7-N,10-N-di(propan-2-yl)-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 97439083
2-methyl-7-(3-methylbutanoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 118739551
2-ethyl-10-(2-methylpropanoyl)-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 118740730
(3S)-3-[2-methylpropanoyl(3-pyrrolidin-1-ylpropyl)amino]-N-propylpiperidine-1-carboxamide
CID 164636833
4-[2-(Diethylamino)ethyl]-8-(3-methylbutanoyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 45988614
1-(1-Propanoylpyrrolidin-3-yl)-3-[(1-propylpiperidin-4-yl)methyl]urea
CID 71849526
2-ethyl-10-N-(2-methylpropyl)-3-oxo-7-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 134070079
{3,3-Dimethyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butan-2-yl}urea
CID 146084296
1-[3-(Butylamino)-2,2-bis(butylaminomethyl)propyl]-5-methylimidazolidin-2-one
CID 22381166
1-[2,2-Bis(methylaminomethyl)butyl]-5-methylimidazolidin-2-one
CID 22381238
1-[3-(Butylamino)-2-(butylaminomethyl)-2-methylpropyl]-5-methylimidazolidin-2-one
CID 22381330

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide (CID 164633487) is N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide is CC(=O)N1CC[C@H](NC(=O)N2CCN(CCC(C)(C)C)CC2)C1.
What is the InChIKey of N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide?
The InChIKey is BJRBWNDEACGSLG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-14(22)21-7-5-15(13-21)18-16(23)20-11-9-19(10-12-20)8-6-17(2,3)4/h15H,5-13H2,1-4H3,(H,18,23)/t15-/m0/s1.
What are the key properties of N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide?
N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide has a molecular weight of 324.47 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-acetylpyrrolidin-3-yl]-4-(3,3-dimethylbutyl)piperazine-1-carboxamide is sourced from PubChem (CID 164633487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).