2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid

C15H22N2O3 — CID 107223336

IUPAC2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(N2CCCN(CCO)CC2)c1
InChIInChI=1S/C15H22N2O3/c1-12-3-4-13(15(19)20)14(11-12)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18H,2,5-10H2,1H3,(H,19,20)
InChIKeyVKNMORSIMQNUDN-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.20
Rot. Bonds4

About 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid

2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid (PubChem CID 107223336) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid
PubChem CID107223336
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(N2CCCN(CCO)CC2)c1
InChIInChI=1S/C15H22N2O3/c1-12-3-4-13(15(19)20)14(11-12)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18H,2,5-10H2,1H3,(H,19,20)
InChIKeyVKNMORSIMQNUDN-UHFFFAOYSA-N
XLogP1.20
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-piperidin-1-ylbenzoic acid
CID 62710167
4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzoic acid
CID 62970275
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid
CID 107225241
4-methyl-2-(1,4-oxazepan-4-yl)benzoic acid
CID 62968020
2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 102605159
4-methyl-2-(4-methylazepan-1-yl)benzoic acid
CID 63627425
1-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]propan-1-one
CID 107223361
2-[4-(2-carbamoyl-5-methylphenyl)piperazin-1-yl]acetic acid
CID 62306876
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-ol
CID 15572518
4-methyl-2-(3-methylideneazetidin-1-yl)benzoic acid
CID 164659394
4-methyl-2-(4-propylpiperidin-1-yl)benzoic acid
CID 62700990

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid?
The IUPAC name of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid (CID 107223336) is 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(N2CCCN(CCO)CC2)c1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid?
The InChIKey is VKNMORSIMQNUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12-3-4-13(15(19)20)14(11-12)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18H,2,5-10H2,1H3,(H,19,20).
What are the key properties of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid?
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 107223336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).