N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride

C17H29ClN4O3 — CID 119394218

IUPACN-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)NCCCN1CCNCC1.Cl
InChIInChI=1S/C17H28N4O3.ClH/c1-13(2)15(20-16(22)14-5-3-12-24-14)17(23)19-6-4-9-21-10-7-18-8-11-21;/h3,5,12-13,15,18H,4,6-11H2,1-2H3,(H,19,23)(H,20,22);1H
InChIKeyQSNDZDFGRWIIFF-UHFFFAOYSA-N
MW372.90 g/mol
LogP0.87
Rot. Bonds8

About N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride

N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride (PubChem CID 119394218) has the molecular formula C17H29ClN4O3 and a molecular weight of 372.90 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride
PubChem CID119394218
Molecular FormulaC17H29ClN4O3
Molecular Weight372.90 g/mol
Exact Mass372.19
IUPAC NameN-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)NCCCN1CCNCC1.Cl
InChIInChI=1S/C17H28N4O3.ClH/c1-13(2)15(20-16(22)14-5-3-12-24-14)17(23)19-6-4-9-21-10-7-18-8-11-21;/h3,5,12-13,15,18H,4,6-11H2,1-2H3,(H,19,23)(H,20,22);1H
InChIKeyQSNDZDFGRWIIFF-UHFFFAOYSA-N
XLogP0.87
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119394253
2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119392237
N-[3-oxo-3-(3-piperazin-1-ylpropylamino)propyl]furan-2-carboxamide;hydrochloride
CID 119391209
N-[3-oxo-3-(3-piperazin-1-ylpropylamino)propyl]furan-2-carboxamide
CID 119391210
4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119392270
methyl 4-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]butanoate
CID 30590977
N-[3-methyl-1-oxo-1-(piperidin-4-ylamino)butan-2-yl]furan-2-carboxamide;hydrochloride
CID 119390043
4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119394221
N-[(2S)-1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24540679
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9210434
2-fluoro-N-[3-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)butan-2-yl]benzamide
CID 119445980
3-methyl-2-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391045

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride (CID 119394218) is N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride is CC(C)C(NC(=O)c1ccco1)C(=O)NCCCN1CCNCC1.Cl.
What is the InChIKey of N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride?
The InChIKey is QSNDZDFGRWIIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3.ClH/c1-13(2)15(20-16(22)14-5-3-12-24-14)17(23)19-6-4-9-21-10-7-18-8-11-21;/h3,5,12-13,15,18H,4,6-11H2,1-2H3,(H,19,23)(H,20,22);1H.
What are the key properties of N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride?
N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride has a molecular weight of 372.90 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride is sourced from PubChem (CID 119394218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).