1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one

C18H25N5O — CID 136512997

IUPAC1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one
SMILESCC1CCN(Cc2ccccc2)CCN1C(=O)CCc1ncn[nH]1
InChIInChI=1S/C18H25N5O/c1-15-9-10-22(13-16-5-3-2-4-6-16)11-12-23(15)18(24)8-7-17-19-14-20-21-17/h2-6,14-15H,7-13H2,1H3,(H,19,20,21)
InChIKeyWROBNUQLBPKBKB-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.86
Rot. Bonds5

About 1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one

1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one (PubChem CID 136512997) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one
PubChem CID136512997
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one
SMILESCC1CCN(Cc2ccccc2)CCN1C(=O)CCc1ncn[nH]1
InChIInChI=1S/C18H25N5O/c1-15-9-10-22(13-16-5-3-2-4-6-16)11-12-23(15)18(24)8-7-17-19-14-20-21-17/h2-6,14-15H,7-13H2,1H3,(H,19,20,21)
InChIKeyWROBNUQLBPKBKB-UHFFFAOYSA-N
XLogP1.86
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one with MolForge

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Related Compounds

1-(4-benzyl-2-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propan-1-one
CID 78042643
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 120738786
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone
CID 124689394
(2S)-N-(1-benzylpiperidin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 124504963
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 119886406
N-[3-(4-benzyl-2-methylpiperazin-1-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 75467674
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 120803387
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
CID 86944671
(4-benzyl-7-methyl-1,4-diazepan-1-yl)-[5-(methylsulfonylmethyl)furan-2-yl]methanone
CID 136511820
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one
CID 119884612
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
The IUPAC name of 1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one (CID 136512997) is 1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
The canonical SMILES for 1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one is CC1CCN(Cc2ccccc2)CCN1C(=O)CCc1ncn[nH]1.
What is the InChIKey of 1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
The InChIKey is WROBNUQLBPKBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-15-9-10-22(13-16-5-3-2-4-6-16)11-12-23(15)18(24)8-7-17-19-14-20-21-17/h2-6,14-15H,7-13H2,1H3,(H,19,20,21).
What are the key properties of 1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one has a molecular weight of 327.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-7-methyl-1,4-diazepan-1-yl)-3-(1H-1,2,4-triazol-5-yl)propan-1-one is sourced from PubChem (CID 136512997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).