(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one

C14H21N3O — CID 78985520

IUPAC(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCCNCC1
InChIInChI=1S/C14H21N3O/c15-13(11-12-5-2-1-3-6-12)14(18)17-9-4-7-16-8-10-17/h1-3,5-6,13,16H,4,7-11,15H2/t13-/m1/s1
InChIKeySWMMQNNWSMOUGR-CYBMUJFWSA-N
MW247.34 g/mol
LogP0.38
Rot. Bonds3

About (2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one

(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one (PubChem CID 78985520) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
PubChem CID78985520
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCCNCC1
InChIInChI=1S/C14H21N3O/c15-13(11-12-5-2-1-3-6-12)14(18)17-9-4-7-16-8-10-17/h1-3,5-6,13,16H,4,7-11,15H2/t13-/m1/s1
InChIKeySWMMQNNWSMOUGR-CYBMUJFWSA-N
XLogP0.38
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
CID 78919913
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
2-amino-1-(1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295495
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2,3-diphenyl-1-piperazin-1-ylpropan-1-one
CID 57105688
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
2-amino-3-phenyl-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119860769
1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one
CID 119416394
4-(2-amino-3-phenylpropanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888989
3-[4-[4-(2-amino-3-oxo-3-piperazin-1-ylpropyl)phenoxy]phenyl]propanoic acid
CID 24991344
(2S)-2-amino-1-(4-cyclobutylpiperazin-1-yl)-3-phenylpropan-1-one
CID 119887152

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one?
The IUPAC name of (2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one (CID 78985520) is (2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one.
What is the SMILES notation for (2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one?
The canonical SMILES for (2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one is N[C@H](Cc1ccccc1)C(=O)N1CCCNCC1.
What is the InChIKey of (2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one?
The InChIKey is SWMMQNNWSMOUGR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21N3O/c15-13(11-12-5-2-1-3-6-12)14(18)17-9-4-7-16-8-10-17/h1-3,5-6,13,16H,4,7-11,15H2/t13-/m1/s1.
What are the key properties of (2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one?
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one has a molecular weight of 247.34 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 78985520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).