2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide

C28H30N4O2 — CID 60511103

IUPAC2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccccc1NC(=O)C(c1ccccc1)N1CCCN(c2ccccc2C#N)CC1
InChIInChI=1S/C28H30N4O2/c1-2-34-26-16-9-7-14-24(26)30-28(33)27(22-11-4-3-5-12-22)32-18-10-17-31(19-20-32)25-15-8-6-13-23(25)21-29/h3-9,11-16,27H,2,10,17-20H2,1H3,(H,30,33)
InChIKeyXMTHQZZBRGXWOT-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.85
Rot. Bonds7

About 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide

2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide (PubChem CID 60511103) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide
PubChem CID60511103
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccccc1NC(=O)C(c1ccccc1)N1CCCN(c2ccccc2C#N)CC1
InChIInChI=1S/C28H30N4O2/c1-2-34-26-16-9-7-14-24(26)30-28(33)27(22-11-4-3-5-12-22)32-18-10-17-31(19-20-32)25-15-8-6-13-23(25)21-29/h3-9,11-16,27H,2,10,17-20H2,1H3,(H,30,33)
InChIKeyXMTHQZZBRGXWOT-UHFFFAOYSA-N
XLogP4.85
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-ethoxyphenyl)-2-(4-ethylpiperazin-1-yl)-2-phenylacetamide
CID 7928314
(2R)-N-(2-ethoxyphenyl)-2-(4-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 29440121
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-2-phenylacetamide
CID 47055802
N-(2-ethoxyphenyl)-2-(3-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 18083515
(2R)-N-(2-ethoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide
CID 8774504
N-(2-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetamide
CID 111333839
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 18078382
N-(2-ethoxyphenyl)-2-(2-methylmorpholin-4-yl)-2-phenylacetamide
CID 46673898
ethyl (3S)-1-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
CID 51724508
N-(2-ethoxyphenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenylacetamide
CID 16618393
(2R)-N-(2-ethoxyphenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-phenylacetamide
CID 30629328
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16599413

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The IUPAC name of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide (CID 60511103) is 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide is CCOc1ccccc1NC(=O)C(c1ccccc1)N1CCCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The InChIKey is XMTHQZZBRGXWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-2-34-26-16-9-7-14-24(26)30-28(33)27(22-11-4-3-5-12-22)32-18-10-17-31(19-20-32)25-15-8-6-13-23(25)21-29/h3-9,11-16,27H,2,10,17-20H2,1H3,(H,30,33).
What are the key properties of 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide?
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide has a molecular weight of 454.57 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 60511103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).