N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide

C15H23N3O2 — CID 71192140

IUPACN-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CC[C@H](N)[C@H](C2C=CC=CC2)C1
InChIInChI=1S/C15H23N3O2/c1-11(19)17-9-15(20)18-8-7-14(16)13(10-18)12-5-3-2-4-6-12/h2-5,12-14H,6-10,16H2,1H3,(H,17,19)/t12?,13-,14-/m0/s1
InChIKeyUKSHADXNHFZSDO-TTZKSVMKSA-N
MW277.37 g/mol
LogP0.43
Rot. Bonds3

About N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide

N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide (PubChem CID 71192140) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide
PubChem CID71192140
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CC[C@H](N)[C@H](C2C=CC=CC2)C1
InChIInChI=1S/C15H23N3O2/c1-11(19)17-9-15(20)18-8-7-14(16)13(10-18)12-5-3-2-4-6-12/h2-5,12-14H,6-10,16H2,1H3,(H,17,19)/t12?,13-,14-/m0/s1
InChIKeyUKSHADXNHFZSDO-TTZKSVMKSA-N
XLogP0.43
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide (CID 71192140) is N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CC[C@H](N)[C@H](C2C=CC=CC2)C1.
What is the InChIKey of N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is UKSHADXNHFZSDO-TTZKSVMKSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11(19)17-9-15(20)18-8-7-14(16)13(10-18)12-5-3-2-4-6-12/h2-5,12-14H,6-10,16H2,1H3,(H,17,19)/t12?,13-,14-/m0/s1.
What are the key properties of N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide?
N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 277.37 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4S)-4-amino-3-cyclohexa-2,4-dien-1-ylpiperidin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 71192140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).