N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride

C21H39ClN4O3 — CID 119316230

IUPACN-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride
SMILESCC(C)CC(=O)N1CCN(C(=O)CCCCCNC(=O)C2CCNCC2)CC1.Cl
InChIInChI=1S/C21H38N4O3.ClH/c1-17(2)16-20(27)25-14-12-24(13-15-25)19(26)6-4-3-5-9-23-21(28)18-7-10-22-11-8-18;/h17-18,22H,3-16H2,1-2H3,(H,23,28);1H
InChIKeyCIMDHZGDTNQMHX-UHFFFAOYSA-N
MW431.02 g/mol
LogP1.80
Rot. Bonds9

About N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride

N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 119316230) has the molecular formula C21H39ClN4O3 and a molecular weight of 431.02 g/mol. Its IUPAC name is N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride
PubChem CID119316230
Molecular FormulaC21H39ClN4O3
Molecular Weight431.02 g/mol
Exact Mass430.27
IUPAC NameN-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride
SMILESCC(C)CC(=O)N1CCN(C(=O)CCCCCNC(=O)C2CCNCC2)CC1.Cl
InChIInChI=1S/C21H38N4O3.ClH/c1-17(2)16-20(27)25-14-12-24(13-15-25)19(26)6-4-3-5-9-23-21(28)18-7-10-22-11-8-18;/h17-18,22H,3-16H2,1-2H3,(H,23,28);1H
InChIKeyCIMDHZGDTNQMHX-UHFFFAOYSA-N
XLogP1.80
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.02
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride
CID 119316226
1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine
CID 111098563
2-amino-2-methyl-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide
CID 119316225
N-(4-oxopentyl)piperidine-4-carboxamide
CID 172589492
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
CID 111098603
3-methyl-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]butan-1-one
CID 63005991
ethane;1-methylpyrrolidine;N-(4-oxopentyl)piperidine-4-carboxamide
CID 172589491
N-(6-methylsulfanylhexyl)piperidine-4-carboxamide
CID 114125387
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119400363
N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 119636916
N-(5-methyl-6-oxoheptyl)-1-(4-methyl-5-oxohexanoyl)piperidine-4-carboxamide
CID 157341024
N-[4-(diethylamino)butyl]piperidine-4-carboxamide;dihydrochloride
CID 119852526

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride (CID 119316230) is N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride is CC(C)CC(=O)N1CCN(C(=O)CCCCCNC(=O)C2CCNCC2)CC1.Cl.
What is the InChIKey of N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is CIMDHZGDTNQMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3.ClH/c1-17(2)16-20(27)25-14-12-24(13-15-25)19(26)6-4-3-5-9-23-21(28)18-7-10-22-11-8-18;/h17-18,22H,3-16H2,1-2H3,(H,23,28);1H.
What are the key properties of N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride?
N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 431.02 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 119316230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).