1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid

C15H27N3O3 — CID 63134718

IUPAC1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)CN2CCCNCC2)C1
InChIInChI=1S/C15H27N3O3/c1-2-15(14(20)21)5-3-9-18(12-15)13(19)11-17-8-4-6-16-7-10-17/h16H,2-12H2,1H3,(H,20,21)
InChIKeyTVPCASMUBLDXST-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.39
Rot. Bonds4

About 1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid

1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 63134718) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID63134718
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)CN2CCCNCC2)C1
InChIInChI=1S/C15H27N3O3/c1-2-15(14(20)21)5-3-9-18(12-15)13(19)11-17-8-4-6-16-7-10-17/h16H,2-12H2,1H3,(H,20,21)
InChIKeyTVPCASMUBLDXST-UHFFFAOYSA-N
XLogP0.39
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-carboxylic acid
CID 63125536
1-(1,4-diazepane-1-carbonyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136520
(3R)-3-propyl-1-(2-pyrrolidin-1-ylacetyl)piperidine-3-carboxylic acid
CID 97144655
1-(1,4-diazepan-1-yl)-2-(4,4-diethylpiperidin-1-yl)ethanone
CID 63160661
(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 95017438
1-[2-(azetidin-1-yl)-2-oxoethyl]-4-ethylpiperidine-4-carboxylic acid
CID 55176425
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
3-ethyl-1-[2-(tetrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 63134611
3-ethyl-1-[2-(3-methylazetidin-3-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 102656171
1-(piperazine-1-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63136426
3-ethyl-1-[methyl(piperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 63136382
2-(1,4-diazepan-1-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 55123228

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid (CID 63134718) is 1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(=O)CN2CCCNCC2)C1.
What is the InChIKey of 1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is TVPCASMUBLDXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-2-15(14(20)21)5-3-9-18(12-15)13(19)11-17-8-4-6-16-7-10-17/h16H,2-12H2,1H3,(H,20,21).
What are the key properties of 1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid?
1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63134718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).