4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid

C17H27N3O3 — CID 146442681

IUPAC4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid
SMILESCOCCC(c1ccc([C@H](C)N)cc1)N1CCN(C(=O)O)CC1
InChIInChI=1S/C17H27N3O3/c1-13(18)14-3-5-15(6-4-14)16(7-12-23-2)19-8-10-20(11-9-19)17(21)22/h3-6,13,16H,7-12,18H2,1-2H3,(H,21,22)/t13-,16?/m0/s1
InChIKeyZHZAJZZQPARDNB-KNVGNIICSA-N
MW321.42 g/mol
LogP2.08
Rot. Bonds6

About 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid

4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid (PubChem CID 146442681) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid
PubChem CID146442681
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid
SMILESCOCCC(c1ccc([C@H](C)N)cc1)N1CCN(C(=O)O)CC1
InChIInChI=1S/C17H27N3O3/c1-13(18)14-3-5-15(6-4-14)16(7-12-23-2)19-8-10-20(11-9-19)17(21)22/h3-6,13,16H,7-12,18H2,1-2H3,(H,21,22)/t13-,16?/m0/s1
InChIKeyZHZAJZZQPARDNB-KNVGNIICSA-N
XLogP2.08
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid (CID 146442681) is 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid is COCCC(c1ccc([C@H](C)N)cc1)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid?
The InChIKey is ZHZAJZZQPARDNB-KNVGNIICSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13(18)14-3-5-15(6-4-14)16(7-12-23-2)19-8-10-20(11-9-19)17(21)22/h3-6,13,16H,7-12,18H2,1-2H3,(H,21,22)/t13-,16?/m0/s1.
What are the key properties of 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid?
4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-3-methoxypropyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146442681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).