(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid

C22H26N2O4 — CID 97198243

IUPAC(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid
SMILESCC(=O)N1CCCN([C@H](C(=O)O)c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H26N2O4/c1-17(25)23-12-5-13-24(15-14-23)21(22(26)27)19-8-10-20(11-9-19)28-16-18-6-3-2-4-7-18/h2-4,6-11,21H,5,12-16H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyZBPXBUFAWQJWAJ-NRFANRHFSA-N
MW382.46 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid

(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid (PubChem CID 97198243) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid
PubChem CID97198243
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid
SMILESCC(=O)N1CCCN([C@H](C(=O)O)c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H26N2O4/c1-17(25)23-12-5-13-24(15-14-23)21(22(26)27)19-8-10-20(11-9-19)28-16-18-6-3-2-4-7-18/h2-4,6-11,21H,5,12-16H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyZBPXBUFAWQJWAJ-NRFANRHFSA-N
XLogP2.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid
CID 97207481
(2S)-2-(4-ethoxyphenyl)-2-piperidin-1-ylacetic acid
CID 27378597
2-(4-acetylpiperazin-1-yl)-2-(4-methylphenyl)acetic acid
CID 84751142
4-acetyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 108988713
2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811
2-[4-(aminomethyl)piperidin-1-yl]-2-(4-phenylmethoxyphenyl)acetamide
CID 68551003
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525865
[4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone
CID 155518073
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid
CID 86284227
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
1-[4-[(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 166287114
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid?
The IUPAC name of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid (CID 97198243) is (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid is CC(=O)N1CCCN([C@H](C(=O)O)c2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid?
The InChIKey is ZBPXBUFAWQJWAJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-17(25)23-12-5-13-24(15-14-23)21(22(26)27)19-8-10-20(11-9-19)28-16-18-6-3-2-4-7-18/h2-4,6-11,21H,5,12-16H2,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid?
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid has a molecular weight of 382.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid is sourced from PubChem (CID 97198243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).