2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide

C16H31N3O2 — CID 129177596

IUPAC2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide
SMILESCC(C)CC(=O)N1CCN(CCCNC(=O)C(C)C)CC1
InChIInChI=1S/C16H31N3O2/c1-13(2)12-15(20)19-10-8-18(9-11-19)7-5-6-17-16(21)14(3)4/h13-14H,5-12H2,1-4H3,(H,17,21)
InChIKeyBLWQSZJYVKISHU-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.34
Rot. Bonds7

About 2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide

2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide (PubChem CID 129177596) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide
PubChem CID129177596
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide
SMILESCC(C)CC(=O)N1CCN(CCCNC(=O)C(C)C)CC1
InChIInChI=1S/C16H31N3O2/c1-13(2)12-15(20)19-10-8-18(9-11-19)7-5-6-17-16(21)14(3)4/h13-14H,5-12H2,1-4H3,(H,17,21)
InChIKeyBLWQSZJYVKISHU-UHFFFAOYSA-N
XLogP1.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-aminobutyl)piperazin-1-yl]-3-methylbutan-1-one
CID 43251848
3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one
CID 115267934
2-methyl-8-[4-(3-methylbutanoyl)piperazin-1-yl]octan-4-one
CID 159943542
4-methyl-N-[3-[4-[3-[2-(2-methylpropanoylamino)ethoxy]propanoyl]piperazin-1-yl]propyl]pentanamide
CID 168721590
ethane;2-methyl-N-[3-[4-[3-(prop-1-en-2-ylamino)propyl]piperazin-1-yl]propyl]propanamide
CID 170603278
N-[5-(azepan-1-yl)pentyl]-2-methylpropanamide
CID 110441883
ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000239
1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one
CID 146645130
ethane;2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 178091821
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110708612
3-methyl-1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000232
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide (CID 129177596) is 2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide is CC(C)CC(=O)N1CCN(CCCNC(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide?
The InChIKey is BLWQSZJYVKISHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-13(2)12-15(20)19-10-8-18(9-11-19)7-5-6-17-16(21)14(3)4/h13-14H,5-12H2,1-4H3,(H,17,21).
What are the key properties of 2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide?
2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide has a molecular weight of 297.44 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide is sourced from PubChem (CID 129177596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).