2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone

C19H29N3O2 — CID 120782467

IUPAC2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
SMILESNC(C(=O)N1CCCN(Cc2ccccc2)CC1)C1CCOCC1
InChIInChI=1S/C19H29N3O2/c20-18(17-7-13-24-14-8-17)19(23)22-10-4-9-21(11-12-22)15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,20H2
InChIKeyGHDVUIJHHPAALY-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.47
Rot. Bonds4

About 2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone

2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone (PubChem CID 120782467) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
PubChem CID120782467
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
SMILESNC(C(=O)N1CCCN(Cc2ccccc2)CC1)C1CCOCC1
InChIInChI=1S/C19H29N3O2/c20-18(17-7-13-24-14-8-17)19(23)22-10-4-9-21(11-12-22)15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,20H2
InChIKeyGHDVUIJHHPAALY-UHFFFAOYSA-N
XLogP1.47
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120801303
2-amino-2-(oxan-4-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 120801574
2-amino-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797085
2-amino-1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120800060
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120801420
2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797093
(4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone
CID 136584809
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
1-(4-benzylpiperazin-1-yl)-2-cyclopropyl-2-phenylethanone
CID 110411985
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
2-amino-2-(oxan-4-yl)-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 120789992

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone (CID 120782467) is 2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone is NC(C(=O)N1CCCN(Cc2ccccc2)CC1)C1CCOCC1.
What is the InChIKey of 2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone?
The InChIKey is GHDVUIJHHPAALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c20-18(17-7-13-24-14-8-17)19(23)22-10-4-9-21(11-12-22)15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,20H2.
What are the key properties of 2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone?
2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone has a molecular weight of 331.46 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 120782467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).