2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid

C14H16Cl2N2O3 — CID 62825146

IUPAC2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C14H16Cl2N2O3/c15-11-4-1-3-10(13(11)16)14(21)18-6-2-5-17(7-8-18)9-12(19)20/h1,3-4H,2,5-9H2,(H,19,20)
InChIKeyDQKQVLGYVFNQSQ-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.23
Rot. Bonds3

About 2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62825146) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62825146
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C14H16Cl2N2O3/c15-11-4-1-3-10(13(11)16)14(21)18-6-2-5-17(7-8-18)9-12(19)20/h1,3-4H,2,5-9H2,(H,19,20)
InChIKeyDQKQVLGYVFNQSQ-UHFFFAOYSA-N
XLogP2.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 81454330
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,3-dichlorophenyl)methanone
CID 19294950
2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823558
(2,3-dichlorophenyl)-[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methanone
CID 95775773
N-butyl-2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]acetamide
CID 18163223
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
2-[4-(3,5-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823375
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210160
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
CID 43521566
(2,3-dichlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 47070210

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid (CID 62825146) is 2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is DQKQVLGYVFNQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c15-11-4-1-3-10(13(11)16)14(21)18-6-2-5-17(7-8-18)9-12(19)20/h1,3-4H,2,5-9H2,(H,19,20).
What are the key properties of 2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 331.20 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62825146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).