N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline

C21H29N3 — CID 71454484

IUPACN-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline
SMILESC[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1
InChIInChI=1S/C21H29N3/c1-18-16-23(17-19(2)22-18)14-9-15-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,18-19,22H,9,14-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyUDPONPQEXNUGCI-OALUTQOASA-N
MW323.48 g/mol
LogP3.90
Rot. Bonds6

About N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline

N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline (PubChem CID 71454484) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline.

Molecular Properties

Compound NameN-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline
PubChem CID71454484
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC NameN-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline
SMILESC[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1
InChIInChI=1S/C21H29N3/c1-18-16-23(17-19(2)22-18)14-9-15-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,18-19,22H,9,14-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyUDPONPQEXNUGCI-OALUTQOASA-N
XLogP3.90
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline?
The IUPAC name of N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline (CID 71454484) is N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline.
What is the SMILES notation for N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline?
The canonical SMILES for N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline is C[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1.
What is the InChIKey of N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline?
The InChIKey is UDPONPQEXNUGCI-OALUTQOASA-N. The full InChI is InChI=1S/C21H29N3/c1-18-16-23(17-19(2)22-18)14-9-15-24(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,18-19,22H,9,14-17H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline?
N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline has a molecular weight of 323.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]propyl]-N-phenylaniline is sourced from PubChem (CID 71454484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).