1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone

C12H18N4O — CID 55004594

IUPAC1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(N)cn2)CC1
InChIInChI=1S/C12H18N4O/c1-10(17)15-5-2-6-16(8-7-15)12-4-3-11(13)9-14-12/h3-4,9H,2,5-8,13H2,1H3
InChIKeyQYRVZIRZSRPCMX-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.72
Rot. Bonds1

About 1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone

1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 55004594) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
PubChem CID55004594
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc(N)cn2)CC1
InChIInChI=1S/C12H18N4O/c1-10(17)15-5-2-6-16(8-7-15)12-4-3-11(13)9-14-12/h3-4,9H,2,5-8,13H2,1H3
InChIKeyQYRVZIRZSRPCMX-UHFFFAOYSA-N
XLogP0.72
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5-amino-2-pyridinyl)piperazin-1-yl]-cyclobutylmethanone
CID 43462008
1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 79176493
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
4-(5-amino-2-pyridinyl)-N-ethyl-N-methylpiperazine-1-carboxamide
CID 79159197
1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]hexan-1-one
CID 43461986
1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 43462000
[4-(5-amino-2-pyridinyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone
CID 43461990
[4-(5-amino-2-pyridinyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 43462002
6-(4-acetyl-1,4-diazepan-1-yl)-3-aminopyridine-2-carbonitrile
CID 103468030
ethyl 1-(5-amino-2-pyridinyl)azocane-5-carboxylate
CID 144600760
1-[4-(6-aminopyridazin-3-yl)piperazin-1-yl]ethanone
CID 83536152
1-[4-(7-aminoquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 65336927

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone (CID 55004594) is 1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ccc(N)cn2)CC1.
What is the InChIKey of 1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is QYRVZIRZSRPCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-10(17)15-5-2-6-16(8-7-15)12-4-3-11(13)9-14-12/h3-4,9H,2,5-8,13H2,1H3.
What are the key properties of 1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 234.30 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55004594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).