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

C15H27N3O3 — CID 63125536

IUPAC1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CN2CCCNCC2)CC1
InChIInChI=1S/C15H27N3O3/c1-2-15(14(20)21)4-9-18(10-5-15)13(19)12-17-8-3-6-16-7-11-17/h16H,2-12H2,1H3,(H,20,21)
InChIKeyNLSYWBDWJSOKLL-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.39
Rot. Bonds4

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

1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 63125536) 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]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID63125536
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CN2CCCNCC2)CC1
InChIInChI=1S/C15H27N3O3/c1-2-15(14(20)21)4-9-18(10-5-15)13(19)12-17-8-3-6-16-7-11-17/h16H,2-12H2,1H3,(H,20,21)
InChIKeyNLSYWBDWJSOKLL-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-carboxylic acid (CID 63125536) is 1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)CN2CCCNCC2)CC1.
What is the InChIKey of 1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is NLSYWBDWJSOKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-2-15(14(20)21)4-9-18(10-5-15)13(19)12-17-8-3-6-16-7-11-17/h16H,2-12H2,1H3,(H,20,21).
What are the key properties of 1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-carboxylic acid?
1-[2-(1,4-diazepan-1-yl)acetyl]-4-ethylpiperidine-4-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]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63125536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).