2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C24H30N4O3 — CID 55703283

IUPAC2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2CCCN(c3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C24H30N4O3/c1-30-22-9-6-19(16-23(22)31-2)10-11-26-24(29)18-27-12-3-13-28(15-14-27)21-7-4-20(17-25)5-8-21/h4-9,16H,3,10-15,18H2,1-2H3,(H,26,29)
InChIKeyCGCHTLDNDMYCAU-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.45
Rot. Bonds8

About 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 55703283) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID55703283
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2CCCN(c3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C24H30N4O3/c1-30-22-9-6-19(16-23(22)31-2)10-11-26-24(29)18-27-12-3-13-28(15-14-27)21-7-4-20(17-25)5-8-21/h4-9,16H,3,10-15,18H2,1-2H3,(H,26,29)
InChIKeyCGCHTLDNDMYCAU-UHFFFAOYSA-N
XLogP2.45
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46650400
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55850200
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
2-(4-aminopiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrochloride
CID 119908061
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 37112241
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108836354
methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
CID 19391362
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 47006373
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 6470922
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 5206655
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108506267
1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909301

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 55703283) is 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN2CCCN(c3ccc(C#N)cc3)CC2)cc1OC.
What is the InChIKey of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is CGCHTLDNDMYCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-30-22-9-6-19(16-23(22)31-2)10-11-26-24(29)18-27-12-3-13-28(15-14-27)21-7-4-20(17-25)5-8-21/h4-9,16H,3,10-15,18H2,1-2H3,(H,26,29).
What are the key properties of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 422.53 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 55703283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).