N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine

C25H37N3O2 — CID 45488599

IUPACN-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine
SMILESCCCCNCCN1CCN(c2cc(OC)cc(OC)c2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H37N3O2/c1-4-5-11-26-12-13-27-14-15-28(20-23(27)16-21-9-7-6-8-10-21)22-17-24(29-2)19-25(18-22)30-3/h6-10,17-19,23,26H,4-5,11-16,20H2,1-3H3/t23-/m0/s1
InChIKeyNOJPDARVEYWICJ-QHCPKHFHSA-N
MW411.59 g/mol
LogP3.83
Rot. Bonds11

About N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine

N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine (PubChem CID 45488599) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine
PubChem CID45488599
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC NameN-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine
SMILESCCCCNCCN1CCN(c2cc(OC)cc(OC)c2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H37N3O2/c1-4-5-11-26-12-13-27-14-15-28(20-23(27)16-21-9-7-6-8-10-21)22-17-24(29-2)19-25(18-22)30-3/h6-10,17-19,23,26H,4-5,11-16,20H2,1-3H3/t23-/m0/s1
InChIKeyNOJPDARVEYWICJ-QHCPKHFHSA-N
XLogP3.83
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine?
The IUPAC name of N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine (CID 45488599) is N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine.
What is the SMILES notation for N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine?
The canonical SMILES for N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine is CCCCNCCN1CCN(c2cc(OC)cc(OC)c2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine?
The InChIKey is NOJPDARVEYWICJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-4-5-11-26-12-13-27-14-15-28(20-23(27)16-21-9-7-6-8-10-21)22-17-24(29-2)19-25(18-22)30-3/h6-10,17-19,23,26H,4-5,11-16,20H2,1-3H3/t23-/m0/s1.
What are the key properties of N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine?
N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine has a molecular weight of 411.59 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-benzyl-4-(3,5-dimethoxyphenyl)piperazin-1-yl]ethyl]butan-1-amine is sourced from PubChem (CID 45488599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).