2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid

C15H19N3O3 — CID 81296549

IUPAC2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
SMILESCOc1ccc(C#N)c(N2CCCN(CC(=O)O)CC2)c1
InChIInChI=1S/C15H19N3O3/c1-21-13-4-3-12(10-16)14(9-13)18-6-2-5-17(7-8-18)11-15(19)20/h3-4,9H,2,5-8,11H2,1H3,(H,19,20)
InChIKeyDFHFDTKHVIIFJY-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.16
Rot. Bonds4

About 2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 81296549) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID81296549
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
SMILESCOc1ccc(C#N)c(N2CCCN(CC(=O)O)CC2)c1
InChIInChI=1S/C15H19N3O3/c1-21-13-4-3-12(10-16)14(9-13)18-6-2-5-17(7-8-18)11-15(19)20/h3-4,9H,2,5-8,11H2,1H3,(H,19,20)
InChIKeyDFHFDTKHVIIFJY-UHFFFAOYSA-N
XLogP1.16
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid
CID 81296330
2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 63672554
2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
CID 81300146
2-[4-[(2-hydroxy-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061405
1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 81300236
2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile
CID 81297511
ethyl 1-(2-cyano-5-methoxyphenyl)piperidine-3-carboxylate
CID 81296564
2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile
CID 81299499
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502
4-methoxy-2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
CID 81298843
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 47055775
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid (CID 81296549) is 2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid is COc1ccc(C#N)c(N2CCCN(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is DFHFDTKHVIIFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-13-4-3-12(10-16)14(9-13)18-6-2-5-17(7-8-18)11-15(19)20/h3-4,9H,2,5-8,11H2,1H3,(H,19,20).
What are the key properties of 2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 289.33 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 81296549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).