2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid

C14H25N3O3 — CID 107068136

IUPAC2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC1CCCNC1C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H25N3O3/c1-11-4-2-5-15-13(11)14(20)17-7-3-6-16(8-9-17)10-12(18)19/h11,13,15H,2-10H2,1H3,(H,18,19)
InChIKeyPGHQMHJDLGBROL-UHFFFAOYSA-N
MW283.37 g/mol
LogP-0.01
Rot. Bonds3

About 2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 107068136) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID107068136
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC1CCCNC1C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H25N3O3/c1-11-4-2-5-15-13(11)14(20)17-7-3-6-16(8-9-17)10-12(18)19/h11,13,15H,2-10H2,1H3,(H,18,19)
InChIKeyPGHQMHJDLGBROL-UHFFFAOYSA-N
XLogP-0.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
(3-methylpiperidin-2-yl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 63007381
1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone
CID 107067220
(3-methylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 85176427
(3R)-1-(3-methylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
CID 107068398
(4-methoxypiperidin-1-yl)-(3-methylpiperidin-2-yl)methanone
CID 62339458
(4-ethyl-3-methylpiperazin-1-yl)-(3-methylpiperidin-2-yl)methanone
CID 63620867
3-ethyl-1-(3-methylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
CID 107068165
2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823055
2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid
CID 107175413
(4-benzylpiperazin-1-yl)-(3-methylpyrrolidin-2-yl)methanone
CID 102776845

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 107068136) is 2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid is CC1CCCNC1C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is PGHQMHJDLGBROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-11-4-2-5-15-13(11)14(20)17-7-3-6-16(8-9-17)10-12(18)19/h11,13,15H,2-10H2,1H3,(H,18,19).
What are the key properties of 2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 283.37 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 107068136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).