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

C17H26N2O2 — CID 82323010

IUPAC2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
SMILESCc1ccc(CN2CCCN(CC(C)C(=O)O)CC2)cc1
InChIInChI=1S/C17H26N2O2/c1-14-4-6-16(7-5-14)13-19-9-3-8-18(10-11-19)12-15(2)17(20)21/h4-7,15H,3,8-13H2,1-2H3,(H,20,21)
InChIKeyVMAKQNNWAJETES-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.22
Rot. Bonds5

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

2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid (PubChem CID 82323010) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
PubChem CID82323010
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
SMILESCc1ccc(CN2CCCN(CC(C)C(=O)O)CC2)cc1
InChIInChI=1S/C17H26N2O2/c1-14-4-6-16(7-5-14)13-19-9-3-8-18(10-11-19)12-15(2)17(20)21/h4-7,15H,3,8-13H2,1-2H3,(H,20,21)
InChIKeyVMAKQNNWAJETES-UHFFFAOYSA-N
XLogP2.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid
CID 82323016
3-(4-benzylpiperazin-1-yl)-2-methyl-1-(4-methylphenyl)propan-1-one
CID 12952312
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 83982703
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
1-[(4-methylphenyl)methyl]azepane
CID 3951815
2-methyl-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 82323085
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid
CID 123223011

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid (CID 82323010) is 2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid is Cc1ccc(CN2CCCN(CC(C)C(=O)O)CC2)cc1.
What is the InChIKey of 2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid?
The InChIKey is VMAKQNNWAJETES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14-4-6-16(7-5-14)13-19-9-3-8-18(10-11-19)12-15(2)17(20)21/h4-7,15H,3,8-13H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid?
2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid is sourced from PubChem (CID 82323010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).