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

C15H20N2O4 — CID 107674849

IUPAC2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccc1O
InChIInChI=1S/C15H20N2O4/c1-11-9-12(3-4-13(11)18)15(21)17-6-2-5-16(7-8-17)10-14(19)20/h3-4,9,18H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyYNVIDQVXOAQOTC-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.93
Rot. Bonds3

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

2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 107674849) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID107674849
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccc1O
InChIInChI=1S/C15H20N2O4/c1-11-9-12(3-4-13(11)18)15(21)17-6-2-5-16(7-8-17)10-14(19)20/h3-4,9,18H,2,5-8,10H2,1H3,(H,19,20)
InChIKeyYNVIDQVXOAQOTC-UHFFFAOYSA-N
XLogP0.93
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 106752588
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824100
2-[4-(3,5-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823375
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63394328
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid (CID 107674849) is 2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid is Cc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccc1O.
What is the InChIKey of 2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is YNVIDQVXOAQOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11-9-12(3-4-13(11)18)15(21)17-6-2-5-16(7-8-17)10-14(19)20/h3-4,9,18H,2,5-8,10H2,1H3,(H,19,20).
What are the key properties of 2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 292.33 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 107674849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).