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

C18H35ClN4O3 — CID 119316226

IUPAC3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride
SMILESCC(C)CC(=O)N1CCN(C(=O)CCCCCNC(=O)CCN)CC1.Cl
InChIInChI=1S/C18H34N4O3.ClH/c1-15(2)14-18(25)22-12-10-21(11-13-22)17(24)6-4-3-5-9-20-16(23)7-8-19;/h15H,3-14,19H2,1-2H3,(H,20,23);1H
InChIKeyYGYRVHSZASKVNE-UHFFFAOYSA-N
MW390.96 g/mol
LogP1.15
Rot. Bonds10

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

3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride (PubChem CID 119316226) has the molecular formula C18H35ClN4O3 and a molecular weight of 390.96 g/mol. Its IUPAC name is 3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride
PubChem CID119316226
Molecular FormulaC18H35ClN4O3
Molecular Weight390.96 g/mol
Exact Mass390.24
IUPAC Name3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride
SMILESCC(C)CC(=O)N1CCN(C(=O)CCCCCNC(=O)CCN)CC1.Cl
InChIInChI=1S/C18H34N4O3.ClH/c1-15(2)14-18(25)22-12-10-21(11-13-22)17(24)6-4-3-5-9-20-16(23)7-8-19;/h15H,3-14,19H2,1-2H3,(H,20,23);1H
InChIKeyYGYRVHSZASKVNE-UHFFFAOYSA-N
XLogP1.15
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 51.15
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

2-amino-2-methyl-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide
CID 119316225
1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine
CID 111098563
N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride
CID 119316230
2-amino-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 60946727
2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
CID 111098613
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
CID 111098603
N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione
CID 175369374
3-methyl-N-(10-oxoundecyl)butanamide
CID 167541538
11-(3-aminopropanoylamino)undecanoic acid;ethane
CID 170598343
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192500
11-(3-aminopropanoylamino)undecanoic acid
CID 170417456
5-amino-4-methyl-1-[4-(3-methylbutanoyl)piperazin-1-yl]pentan-1-one
CID 82011875

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride (CID 119316226) is 3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride is CC(C)CC(=O)N1CCN(C(=O)CCCCCNC(=O)CCN)CC1.Cl.
What is the InChIKey of 3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride?
The InChIKey is YGYRVHSZASKVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3.ClH/c1-15(2)14-18(25)22-12-10-21(11-13-22)17(24)6-4-3-5-9-20-16(23)7-8-19;/h15H,3-14,19H2,1-2H3,(H,20,23);1H.
What are the key properties of 3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride?
3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride has a molecular weight of 390.96 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride is sourced from PubChem (CID 119316226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).