1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid

C21H33N3O8 — CID 3059994

IUPAC1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid
SMILESCCCCC1CN(c2ccccc2)CCN1CC(C)N.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C17H29N3.2C2H2O4/c1-3-4-8-17-14-20(16-9-6-5-7-10-16)12-11-19(17)13-15(2)18;2*3-1(4)2(5)6/h5-7,9-10,15,17H,3-4,8,11-14,18H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyAWYNHRHCIJELDT-UHFFFAOYSA-N
MW455.51 g/mol
LogP1.03
Rot. Bonds6

About 1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid

1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid (PubChem CID 3059994) has the molecular formula C21H33N3O8 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid.

Molecular Properties

Compound Name1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid
PubChem CID3059994
Molecular FormulaC21H33N3O8
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid
SMILESCCCCC1CN(c2ccccc2)CCN1CC(C)N.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C17H29N3.2C2H2O4/c1-3-4-8-17-14-20(16-9-6-5-7-10-16)12-11-19(17)13-15(2)18;2*3-1(4)2(5)6/h5-7,9-10,15,17H,3-4,8,11-14,18H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyAWYNHRHCIJELDT-UHFFFAOYSA-N
XLogP1.03
TPSA181.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1-benzyl-4-phenylpiperazin-2-yl]acetic acid
CID 164560835
[(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 172716930
2-amino-1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 43650090
(3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine
CID 68689554
3-amino-N-(1-phenylpiperidin-3-yl)butanamide
CID 119888787
2-[2-(4-phenylpiperazin-1-yl)ethyl]hexanoic acid;dihydrochloride
CID 142749388
[4-[2-amino-3-(2-phenylmethoxyphenyl)propyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 11663795
ethane;1-phenyl-3-propylpiperidine
CID 123157098
4-(2-acetamidophenyl)-2-butylpiperazine-1-carboxylic acid
CID 174785087
N-(1-phenylpyrrolidin-3-yl)pentanamide
CID 110479420
ethyl 2-methyl-4-phenylpiperazine-1-carboxylate
CID 110707926
[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 22884059

Frequently Asked Questions

What is the IUPAC name of 1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid?
The IUPAC name of 1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid (CID 3059994) is 1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid.
What is the SMILES notation for 1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid?
The canonical SMILES for 1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid is CCCCC1CN(c2ccccc2)CCN1CC(C)N.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid?
The InChIKey is AWYNHRHCIJELDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3.2C2H2O4/c1-3-4-8-17-14-20(16-9-6-5-7-10-16)12-11-19(17)13-15(2)18;2*3-1(4)2(5)6/h5-7,9-10,15,17H,3-4,8,11-14,18H2,1-2H3;2*(H,3,4)(H,5,6).
What are the key properties of 1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid?
1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid has a molecular weight of 455.51 g/mol, XLogP of 1.03, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-4-phenylpiperazin-1-yl)propan-2-amine;oxalic acid is sourced from PubChem (CID 3059994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).