(2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

C21H27N3O3 — CID 97204701

IUPAC(2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESCCOc1ccccc1[C@H](C(=O)O)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H27N3O3/c1-2-27-19-9-4-3-8-18(19)20(21(25)26)24-12-6-11-23(13-14-24)16-17-7-5-10-22-15-17/h3-5,7-10,15,20H,2,6,11-14,16H2,1H3,(H,25,26)/t20-/m1/s1
InChIKeyGJUMESUUPPBLAU-HXUWFJFHSA-N
MW369.47 g/mol
LogP2.81
Rot. Bonds7

About (2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

(2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 97204701) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID97204701
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESCCOc1ccccc1[C@H](C(=O)O)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H27N3O3/c1-2-27-19-9-4-3-8-18(19)20(21(25)26)24-12-6-11-23(13-14-24)16-17-7-5-10-22-15-17/h3-5,7-10,15,20H,2,6,11-14,16H2,1H3,(H,25,26)/t20-/m1/s1
InChIKeyGJUMESUUPPBLAU-HXUWFJFHSA-N
XLogP2.81
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72932556
2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72889179
(2R)-2-(2-methylsulfanylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97193072
(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97207767
(2S)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97199080
2-(2-ethoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045109
2-(3-ethoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72916964
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97210143
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
(2R)-2-(6-fluoro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29128823

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of (2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid (CID 97204701) is (2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid is CCOc1ccccc1[C@H](C(=O)O)N1CCCN(Cc2cccnc2)CC1.
What is the InChIKey of (2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is GJUMESUUPPBLAU-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-27-19-9-4-3-8-18(19)20(21(25)26)24-12-6-11-23(13-14-24)16-17-7-5-10-22-15-17/h3-5,7-10,15,20H,2,6,11-14,16H2,1H3,(H,25,26)/t20-/m1/s1.
What are the key properties of (2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
(2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 369.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 97204701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).