N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride

C15H26ClN3O2 — CID 119636916

IUPACN-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
SMILESCl.O=C(NCCCC(=O)N1CCC2CCC(C1)N2)C1CC1
InChIInChI=1S/C15H25N3O2.ClH/c19-14(2-1-8-16-15(20)11-3-4-11)18-9-7-12-5-6-13(10-18)17-12;/h11-13,17H,1-10H2,(H,16,20);1H
InChIKeyZHHQSALHZBSFLW-UHFFFAOYSA-N
MW315.85 g/mol
LogP1.07
Rot. Bonds5

About N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride

N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride (PubChem CID 119636916) has the molecular formula C15H26ClN3O2 and a molecular weight of 315.85 g/mol. Its IUPAC name is N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
PubChem CID119636916
Molecular FormulaC15H26ClN3O2
Molecular Weight315.85 g/mol
Exact Mass315.17
IUPAC NameN-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
SMILESCl.O=C(NCCCC(=O)N1CCC2CCC(C1)N2)C1CC1
InChIInChI=1S/C15H25N3O2.ClH/c19-14(2-1-8-16-15(20)11-3-4-11)18-9-7-12-5-6-13(10-18)17-12;/h11-13,17H,1-10H2,(H,16,20);1H
InChIKeyZHHQSALHZBSFLW-UHFFFAOYSA-N
XLogP1.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one
CID 81483444
N-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 119623305
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride
CID 119637948
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
CID 81483633
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119636236
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119637247
1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride
CID 119638612
N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide
CID 95174990
N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride
CID 119316230
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride
CID 119635204
N-butyl-1-(4-hydroxybutanoyl)piperidine-4-carboxamide
CID 79205196

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride?
The IUPAC name of N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride (CID 119636916) is N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride.
What is the SMILES notation for N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride?
The canonical SMILES for N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride is Cl.O=C(NCCCC(=O)N1CCC2CCC(C1)N2)C1CC1.
What is the InChIKey of N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride?
The InChIKey is ZHHQSALHZBSFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.ClH/c19-14(2-1-8-16-15(20)11-3-4-11)18-9-7-12-5-6-13(10-18)17-12;/h11-13,17H,1-10H2,(H,16,20);1H.
What are the key properties of N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride?
N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride has a molecular weight of 315.85 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride is sourced from PubChem (CID 119636916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).