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

C14H19ClN2O3 — CID 65026467

IUPAC2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCCNCC2)cc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-20-12-4-3-10(9-11(12)15)13(14(18)19)17-7-2-5-16-6-8-17/h3-4,9,13,16H,2,5-8H2,1H3,(H,18,19)
InChIKeyFQUNZGLJBJSXEH-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.77
Rot. Bonds4

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

2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid (PubChem CID 65026467) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid
PubChem CID65026467
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCCNCC2)cc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-20-12-4-3-10(9-11(12)15)13(14(18)19)17-7-2-5-16-6-8-17/h3-4,9,13,16H,2,5-8H2,1H3,(H,18,19)
InChIKeyFQUNZGLJBJSXEH-UHFFFAOYSA-N
XLogP1.77
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 65026244
2-(4-methoxy-3-methylphenyl)-2-piperazin-1-ylacetic acid
CID 55039331
2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72870554
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
2-(1,4-diazepan-1-yl)-2-phenylacetic acid
CID 54890245
2-(1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)acetic acid
CID 60994101
2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 54890579
methyl 2-(1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)acetate
CID 60993819
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533
2-(3,4-dimethoxyphenyl)-2-piperazin-1-yl-1-piperidin-1-ylethanone
CID 112539474
1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-[(3,4-dichlorophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid (CID 65026467) is 2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid is COc1ccc(C(C(=O)O)N2CCCNCC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid?
The InChIKey is FQUNZGLJBJSXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-20-12-4-3-10(9-11(12)15)13(14(18)19)17-7-2-5-16-6-8-17/h3-4,9,13,16H,2,5-8H2,1H3,(H,18,19).
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid?
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid has a molecular weight of 298.77 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 65026467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).