1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride

C13H24ClN3O2 — CID 119399355

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride
SMILESCC(=O)N1CCCN(C(=O)CNCC2CC2)CC1.Cl
InChIInChI=1S/C13H23N3O2.ClH/c1-11(17)15-5-2-6-16(8-7-15)13(18)10-14-9-12-3-4-12;/h12,14H,2-10H2,1H3;1H
InChIKeyXTXJXEKVRQPFCW-UHFFFAOYSA-N
MW289.81 g/mol
LogP0.49
Rot. Bonds4

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride

1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride (PubChem CID 119399355) has the molecular formula C13H24ClN3O2 and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride
PubChem CID119399355
Molecular FormulaC13H24ClN3O2
Molecular Weight289.81 g/mol
Exact Mass289.16
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride
SMILESCC(=O)N1CCCN(C(=O)CNCC2CC2)CC1.Cl
InChIInChI=1S/C13H23N3O2.ClH/c1-11(17)15-5-2-6-16(8-7-15)13(18)10-14-9-12-3-4-12;/h12,14H,2-10H2,1H3;1H
InChIKeyXTXJXEKVRQPFCW-UHFFFAOYSA-N
XLogP0.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(cyclopentylmethylamino)ethanone
CID 43371059
2-(cyclohexylmethylamino)-1-piperidin-1-ylethanone
CID 43216149
2-(cyclopropylmethylamino)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 119833979
1-(azepan-1-yl)-2-[(4-hydroxycyclohexyl)methylamino]ethanone
CID 106133822
2-cyclohexyl-1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]ethanone
CID 119766987
2-(cyclopropylmethylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 54874370
2-(cyclopropylmethylamino)-1-(4,4-dimethylazepan-1-yl)ethanone
CID 65280938
2-(cyclopropylmethylamino)-1-(1,4-oxazepan-4-yl)ethanone;hydrochloride
CID 119734607
ethyl 4-[2-(cyclopropylmethylamino)acetyl]piperazine-1-carboxylate
CID 54916262
2-(cyclopropylmethylamino)-1-(4-methoxypiperidin-1-yl)ethanone;hydrochloride
CID 119697100
2-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide;dihydrochloride
CID 119833895
2-(cyclopropylmethylamino)-1-(4,4-diethylpiperidin-1-yl)ethanone
CID 63163435

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride (CID 119399355) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride is CC(=O)N1CCCN(C(=O)CNCC2CC2)CC1.Cl.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride?
The InChIKey is XTXJXEKVRQPFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2.ClH/c1-11(17)15-5-2-6-16(8-7-15)13(18)10-14-9-12-3-4-12;/h12,14H,2-10H2,1H3;1H.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride?
1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride has a molecular weight of 289.81 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride is sourced from PubChem (CID 119399355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).