2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid

C13H16Cl2N2O2 — CID 54890199

IUPAC2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid
SMILESO=C(O)C(c1cccc(Cl)c1Cl)N1CCCNCC1
InChIInChI=1S/C13H16Cl2N2O2/c14-10-4-1-3-9(11(10)15)12(13(18)19)17-7-2-5-16-6-8-17/h1,3-4,12,16H,2,5-8H2,(H,18,19)
InChIKeyYVBZBBMQLGTBQB-UHFFFAOYSA-N
MW303.19 g/mol
LogP2.41
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid

2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid (PubChem CID 54890199) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid
PubChem CID54890199
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid
SMILESO=C(O)C(c1cccc(Cl)c1Cl)N1CCCNCC1
InChIInChI=1S/C13H16Cl2N2O2/c14-10-4-1-3-9(11(10)15)12(13(18)19)17-7-2-5-16-6-8-17/h1,3-4,12,16H,2,5-8H2,(H,18,19)
InChIKeyYVBZBBMQLGTBQB-UHFFFAOYSA-N
XLogP2.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-Dichlorophenyl)-2-(methylamino)acetic acid
CID 43753694
Methyl 2-(3,4-dichlorophenyl)-2-{[2-(dimethylamino)ethyl]amino}acetate dihydrochloride
CID 54592551
methyl 2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-(2,3-dichlorophenyl)acetate
CID 86786552
(2-Chlorophenyl)-piperazin-1-yl-acetic acid
CID 54894929
(2R)-2-(2-chlorophenyl)-2-[[(1R)-1-phenylethyl]amino]acetic acid
CID 134870608
(2R)-2-(3-chlorophenyl)-2-[[(1R)-1-phenylethyl]amino]acetic acid
CID 134870646
2-(2-Chloro-6-fluorophenyl)-2-(ethylamino)acetic acid
CID 43753950
2-(2-Chloro-6-fluorophenyl)-2-(propylamino)acetic acid
CID 43754160
2-(2-Chloro-6-fluorophenyl)-2-(propan-2-ylamino)acetic acid
CID 43754370
2-(2-Chloro-6-fluorophenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 54890627
2-(3,4-Dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 54892658
2-(2-Chloro-6-fluorophenyl)-2-(cyclohexylamino)acetic acid
CID 54892833

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid (CID 54890199) is 2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid is O=C(O)C(c1cccc(Cl)c1Cl)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid?
The InChIKey is YVBZBBMQLGTBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c14-10-4-1-3-9(11(10)15)12(13(18)19)17-7-2-5-16-6-8-17/h1,3-4,12,16H,2,5-8H2,(H,18,19).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid?
2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid has a molecular weight of 303.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(2,3-dichlorophenyl)acetic acid is sourced from PubChem (CID 54890199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).