2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide

C18H27N3O4 — CID 91841731

IUPAC2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN([C@H]3COC[C@@H]3O)CC2)cc1
InChIInChI=1S/C18H27N3O4/c1-24-15-5-3-14(4-6-15)19-18(23)11-20-7-2-8-21(10-9-20)16-12-25-13-17(16)22/h3-6,16-17,22H,2,7-13H2,1H3,(H,19,23)/t16-,17-/m0/s1
InChIKeyPEBLPEGTRRQHLC-IRXDYDNUSA-N
MW349.43 g/mol
LogP0.40
Rot. Bonds5

About 2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide

2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 91841731) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID91841731
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN([C@H]3COC[C@@H]3O)CC2)cc1
InChIInChI=1S/C18H27N3O4/c1-24-15-5-3-14(4-6-15)19-18(23)11-20-7-2-8-21(10-9-20)16-12-25-13-17(16)22/h3-6,16-17,22H,2,7-13H2,1H3,(H,19,23)/t16-,17-/m0/s1
InChIKeyPEBLPEGTRRQHLC-IRXDYDNUSA-N
XLogP0.40
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 51171901
2-(3,4-dihydroxypyrrolidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 106671846
N-(4-methoxyphenyl)-2-morpholin-4-ylacetamide;oxalic acid
CID 11948773
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 863788
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 2378377
2-[4-(cyanomethyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 586701
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 47284409
4-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 20680478
2-[(3R)-3-aminopiperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 102977410
N-(4-methoxyphenyl)-2-(4-methylidenepiperidin-1-yl)acetamide
CID 172904356
ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride
CID 44828363

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide (CID 91841731) is 2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCCN([C@H]3COC[C@@H]3O)CC2)cc1.
What is the InChIKey of 2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is PEBLPEGTRRQHLC-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-24-15-5-3-14(4-6-15)19-18(23)11-20-7-2-8-21(10-9-20)16-12-25-13-17(16)22/h3-6,16-17,22H,2,7-13H2,1H3,(H,19,23)/t16-,17-/m0/s1.
What are the key properties of 2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 349.43 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 91841731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).