4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride

C13H21ClN2O3 — CID 18525908

IUPAC4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
SMILESCN1CCCN(c2ccc(C(=O)O)cc2)CC1.Cl.O
InChIInChI=1S/C13H18N2O2.ClH.H2O/c1-14-7-2-8-15(10-9-14)12-5-3-11(4-6-12)13(16)17;;/h3-6H,2,7-10H2,1H3,(H,16,17);1H;1H2
InChIKeyQVHUNXKNQMMJPK-UHFFFAOYSA-N
MW288.78 g/mol
LogP1.12
Rot. Bonds2

About 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride

4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride (PubChem CID 18525908) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.78 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
PubChem CID18525908
Molecular FormulaC13H21ClN2O3
Molecular Weight288.78 g/mol
Exact Mass288.12
IUPAC Name4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
SMILESCN1CCCN(c2ccc(C(=O)O)cc2)CC1.Cl.O
InChIInChI=1S/C13H18N2O2.ClH.H2O/c1-14-7-2-8-15(10-9-14)12-5-3-11(4-6-12)13(16)17;;/h3-6H,2,7-10H2,1H3,(H,16,17);1H;1H2
InChIKeyQVHUNXKNQMMJPK-UHFFFAOYSA-N
XLogP1.12
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573
4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid
CID 134557608
[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid
CID 141139652
4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
CID 69089179
1-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715
benzoic acid;1,4-dimethylpiperazine
CID 166460840
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid
CID 129101829
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride?
The IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride (CID 18525908) is 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride.
What is the SMILES notation for 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride?
The canonical SMILES for 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride is CN1CCCN(c2ccc(C(=O)O)cc2)CC1.Cl.O.
What is the InChIKey of 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride?
The InChIKey is QVHUNXKNQMMJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.ClH.H2O/c1-14-7-2-8-15(10-9-14)12-5-3-11(4-6-12)13(16)17;;/h3-6H,2,7-10H2,1H3,(H,16,17);1H;1H2.
What are the key properties of 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride?
4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride has a molecular weight of 288.78 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride is sourced from PubChem (CID 18525908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).