2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid

C15H27N3O3 — CID 62823055

IUPAC2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC1CCCC(C)N1C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C15H27N3O3/c1-12-5-3-6-13(2)18(12)15(21)17-8-4-7-16(9-10-17)11-14(19)20/h12-13H,3-11H2,1-2H3,(H,19,20)
InChIKeyCMEQFIAIMWCMID-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.46
Rot. Bonds2

About 2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823055) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62823055
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC1CCCC(C)N1C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C15H27N3O3/c1-12-5-3-6-13(2)18(12)15(21)17-8-4-7-16(9-10-17)11-14(19)20/h12-13H,3-11H2,1-2H3,(H,19,20)
InChIKeyCMEQFIAIMWCMID-UHFFFAOYSA-N
XLogP1.46
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-carbamoylpyrrolidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62824831
2-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid
CID 64597622
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid
CID 107175413
2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1,4-diazepan-1-yl]acetic acid
CID 62824340
2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperazin-1-yl]acetic acid
CID 63218943
2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62825334
2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 79384809
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(3-methylpiperidin-1-yl)methanone
CID 104967123
2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 65458095
2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309569

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 62823055) is 2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid is CC1CCCC(C)N1C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is CMEQFIAIMWCMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-12-5-3-6-13(2)18(12)15(21)17-8-4-7-16(9-10-17)11-14(19)20/h12-13H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 297.40 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).