N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline

C30H39N3 — CID 71449101

IUPACN-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline
SMILESC[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1CCCc1ccccc1
InChIInChI=1S/C30H39N3/c1-26-24-31(25-27(2)32(26)22-12-16-28-14-6-3-7-15-28)21-13-23-33(29-17-8-4-9-18-29)30-19-10-5-11-20-30/h3-11,14-15,17-20,26-27H,12-13,16,21-25H2,1-2H3/t26-,27-/m0/s1
InChIKeyKRUBQUVNIYCARV-SVBPBHIXSA-N
MW441.66 g/mol
LogP6.24
Rot. Bonds10

About N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline

N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline (PubChem CID 71449101) has the molecular formula C30H39N3 and a molecular weight of 441.66 g/mol. Its IUPAC name is N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline.

Molecular Properties

Compound NameN-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline
PubChem CID71449101
Molecular FormulaC30H39N3
Molecular Weight441.66 g/mol
Exact Mass441.31
IUPAC NameN-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline
SMILESC[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1CCCc1ccccc1
InChIInChI=1S/C30H39N3/c1-26-24-31(25-27(2)32(26)22-12-16-28-14-6-3-7-15-28)21-13-23-33(29-17-8-4-9-18-29)30-19-10-5-11-20-30/h3-11,14-15,17-20,26-27H,12-13,16,21-25H2,1-2H3/t26-,27-/m0/s1
InChIKeyKRUBQUVNIYCARV-SVBPBHIXSA-N
XLogP6.24
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline?
The IUPAC name of N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline (CID 71449101) is N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline.
What is the SMILES notation for N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline?
The canonical SMILES for N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline is C[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1CCCc1ccccc1.
What is the InChIKey of N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline?
The InChIKey is KRUBQUVNIYCARV-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H39N3/c1-26-24-31(25-27(2)32(26)22-12-16-28-14-6-3-7-15-28)21-13-23-33(29-17-8-4-9-18-29)30-19-10-5-11-20-30/h3-11,14-15,17-20,26-27H,12-13,16,21-25H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline?
N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline has a molecular weight of 441.66 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5S)-3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline is sourced from PubChem (CID 71449101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).