1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one

C13H25N3O2 — CID 62839640

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one
SMILESCCNCC(C)C(=O)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C13H25N3O2/c1-4-14-10-11(2)13(18)16-7-5-6-15(8-9-16)12(3)17/h11,14H,4-10H2,1-3H3
InChIKeyBTFFGBOXIIQJHO-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.31
Rot. Bonds4

About 1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one

1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one (PubChem CID 62839640) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one
PubChem CID62839640
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one
SMILESCCNCC(C)C(=O)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C13H25N3O2/c1-4-14-10-11(2)13(18)16-7-5-6-15(8-9-16)12(3)17/h11,14H,4-10H2,1-3H3
InChIKeyBTFFGBOXIIQJHO-UHFFFAOYSA-N
XLogP0.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one
CID 62852509
1-(4-cyclopropylpiperazin-1-yl)-3-(ethylamino)-2-methylpropan-1-one
CID 62851691
3-(ethylamino)-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 106835868
3-(ethylamino)-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 62854000
4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one
CID 65366124
4-ethyl-1-[3-(ethylamino)-2-methylpropanoyl]piperidine-4-carboxylic acid
CID 55177384
1-[3-(ethylamino)-2-methylpropanoyl]-N-methylpiperidine-3-carboxamide
CID 103195276
3-(ethylamino)-1-(3-methoxypiperidin-1-yl)-2-methylpropan-1-one
CID 102957635
N-ethylethanamine;1-piperidin-1-ylethanone
CID 143658502
2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738900
1-(3,6-dihydro-2H-pyridin-1-yl)-3-(ethylamino)-2-methylpropan-1-one
CID 114408986
3-(ethylamino)-2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 62838032

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one (CID 62839640) is 1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one is CCNCC(C)C(=O)N1CCCN(C(C)=O)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one?
The InChIKey is BTFFGBOXIIQJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-4-14-10-11(2)13(18)16-7-5-6-15(8-9-16)12(3)17/h11,14H,4-10H2,1-3H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one?
1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one has a molecular weight of 255.36 g/mol, XLogP of 0.31, 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)-3-(ethylamino)-2-methylpropan-1-one is sourced from PubChem (CID 62839640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).