(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone

C16H25N3O2 — CID 104897534

IUPAC(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCOCCN1CCCN(C(=O)[C@@H](N)c2ccccc2)CC1
InChIInChI=1S/C16H25N3O2/c1-21-13-12-18-8-5-9-19(11-10-18)16(20)15(17)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13,17H2,1H3/t15-/m0/s1
InChIKeyMRCOOSCSAZICKO-HNNXBMFYSA-N
MW291.39 g/mol
LogP0.87
Rot. Bonds5

About (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone

(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone (PubChem CID 104897534) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
PubChem CID104897534
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCOCCN1CCCN(C(=O)[C@@H](N)c2ccccc2)CC1
InChIInChI=1S/C16H25N3O2/c1-21-13-12-18-8-5-9-19(11-10-18)16(20)15(17)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13,17H2,1H3/t15-/m0/s1
InChIKeyMRCOOSCSAZICKO-HNNXBMFYSA-N
XLogP0.87
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone
CID 94806182
2-[4-(2-amino-2-phenylacetyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 119836348
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
2-amino-2-phenyl-1-(4-propan-2-yl-1,4-diazepan-1-yl)ethanone
CID 75518092
2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119844271
(2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 96510176
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 119838939
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 61164959
2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-phenylethanone;dihydrochloride
CID 119839292
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
2,2-difluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 103515228
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
CID 63310259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The IUPAC name of (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone (CID 104897534) is (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The canonical SMILES for (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone is COCCN1CCCN(C(=O)[C@@H](N)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The InChIKey is MRCOOSCSAZICKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-21-13-12-18-8-5-9-19(11-10-18)16(20)15(17)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13,17H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone?
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone has a molecular weight of 291.39 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone is sourced from PubChem (CID 104897534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).