2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid

C16H24N2O3 — CID 65061983

IUPAC2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOc1ccc(CN2CCCN(CC(=O)O)CC2)cc1C
InChIInChI=1S/C16H24N2O3/c1-13-10-14(4-5-15(13)21-2)11-17-6-3-7-18(9-8-17)12-16(19)20/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,19,20)
InChIKeyPNMCTKUXISINQX-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.60
Rot. Bonds5

About 2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 65061983) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID65061983
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESCOc1ccc(CN2CCCN(CC(=O)O)CC2)cc1C
InChIInChI=1S/C16H24N2O3/c1-13-10-14(4-5-15(13)21-2)11-17-6-3-7-18(9-8-17)12-16(19)20/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,19,20)
InChIKeyPNMCTKUXISINQX-UHFFFAOYSA-N
XLogP1.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-amine
CID 82291366
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310
2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid
CID 65055872
(2-chlorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399284
1-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110399292
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824857
(3-fluorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399259
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid (CID 65061983) is 2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid is COc1ccc(CN2CCCN(CC(=O)O)CC2)cc1C.
What is the InChIKey of 2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is PNMCTKUXISINQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-13-10-14(4-5-15(13)21-2)11-17-6-3-7-18(9-8-17)12-16(19)20/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 292.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65061983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).