2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide

C18H27N3O4 — CID 95584798

IUPAC2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide
SMILESCOc1cccc(CO[C@@H](C)C(=O)N2CCCN(CC(N)=O)CC2)c1
InChIInChI=1S/C18H27N3O4/c1-14(25-13-15-5-3-6-16(11-15)24-2)18(23)21-8-4-7-20(9-10-21)12-17(19)22/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H2,19,22)/t14-/m0/s1
InChIKeyNGOKURBJDOKICY-AWEZNQCLSA-N
MW349.43 g/mol
LogP0.62
Rot. Bonds7

About 2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide

2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 95584798) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide
PubChem CID95584798
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide
SMILESCOc1cccc(CO[C@@H](C)C(=O)N2CCCN(CC(N)=O)CC2)c1
InChIInChI=1S/C18H27N3O4/c1-14(25-13-15-5-3-6-16(11-15)24-2)18(23)21-8-4-7-20(9-10-21)12-17(19)22/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H2,19,22)/t14-/m0/s1
InChIKeyNGOKURBJDOKICY-AWEZNQCLSA-N
XLogP0.62
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-[(3-methoxyphenyl)methoxy]propanoyl]piperidine-4-carboxamide
CID 39717828
1-(4-aminopiperidin-1-yl)-2-[(3-methoxyphenyl)methoxy]propan-1-one;hydrochloride
CID 119374710
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(3-methoxyphenyl)methoxy]propan-1-one;hydrochloride
CID 119623387
(2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 95768673
(2R)-1-[2-[(3-methoxyphenyl)methoxy]propanoyl]pyrrolidine-2-carboxylic acid
CID 119371716
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 112824029
1-[4-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 46090441
(2S)-2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736530
2-[3-(2-aminopropyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 60906549
2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 55973986
2-(3-methoxyphenyl)-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 56822423

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide (CID 95584798) is 2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide is COc1cccc(CO[C@@H](C)C(=O)N2CCCN(CC(N)=O)CC2)c1.
What is the InChIKey of 2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is NGOKURBJDOKICY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-14(25-13-15-5-3-6-16(11-15)24-2)18(23)21-8-4-7-20(9-10-21)12-17(19)22/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3,(H2,19,22)/t14-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide?
2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 349.43 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 95584798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).