3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride

C20H33Cl2N3O — CID 119871606

IUPAC3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride
SMILESCC(C(=O)N1CCCN(C2CCCC2)CC1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C20H31N3O.2ClH/c1-16(19(21)17-8-3-2-4-9-17)20(24)23-13-7-12-22(14-15-23)18-10-5-6-11-18;;/h2-4,8-9,16,18-19H,5-7,10-15,21H2,1H3;2*1H
InChIKeyQDFLQEFLQBQPER-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.64
Rot. Bonds4

About 3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride

3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119871606) has the molecular formula C20H33Cl2N3O and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride
PubChem CID119871606
Molecular FormulaC20H33Cl2N3O
Molecular Weight402.41 g/mol
Exact Mass401.20
IUPAC Name3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride
SMILESCC(C(=O)N1CCCN(C2CCCC2)CC1)C(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C20H31N3O.2ClH/c1-16(19(21)17-8-3-2-4-9-17)20(24)23-13-7-12-22(14-15-23)18-10-5-6-11-18;;/h2-4,8-9,16,18-19H,5-7,10-15,21H2,1H3;2*1H
InChIKeyQDFLQEFLQBQPER-UHFFFAOYSA-N
XLogP3.64
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride with MolForge

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Related Compounds

(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
CID 99627539
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CID 119859689
3-amino-2-methyl-1-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119898947
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
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1-(4-cyclopentylpiperazin-1-yl)-2-hydroxy-2-phenylethanone
CID 111432279
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119683429
2-amino-2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119843387
1-(4-cyclopentylpiperazin-1-yl)-2-phenylpentan-1-one
CID 55584335
3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119673047
3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119881449
3-amino-2-methyl-3-phenyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one
CID 119876007
3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119899894

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride (CID 119871606) is 3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride is CC(C(=O)N1CCCN(C2CCCC2)CC1)C(N)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is QDFLQEFLQBQPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O.2ClH/c1-16(19(21)17-8-3-2-4-9-17)20(24)23-13-7-12-22(14-15-23)18-10-5-6-11-18;;/h2-4,8-9,16,18-19H,5-7,10-15,21H2,1H3;2*1H.
What are the key properties of 3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride?
3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 402.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119871606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).