4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline

C25H29N3O — CID 53354381

IUPAC4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline
SMILESCOc1ccc(CN2CCN(C/C=C/c3ccc(N)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H29N3O/c1-29-25-13-10-21(23-6-2-3-7-24(23)25)19-28-17-15-27(16-18-28)14-4-5-20-8-11-22(26)12-9-20/h2-13H,14-19,26H2,1H3/b5-4+
InChIKeyWGWGECAVIIILRC-SNAWJCMRSA-N
MW387.53 g/mol
LogP4.26
Rot. Bonds6

About 4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline

4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline (PubChem CID 53354381) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline.

Molecular Properties

Compound Name4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline
PubChem CID53354381
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline
SMILESCOc1ccc(CN2CCN(C/C=C/c3ccc(N)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H29N3O/c1-29-25-13-10-21(23-6-2-3-7-24(23)25)19-28-17-15-27(16-18-28)14-4-5-20-8-11-22(26)12-9-20/h2-13H,14-19,26H2,1H3/b5-4+
InChIKeyWGWGECAVIIILRC-SNAWJCMRSA-N
XLogP4.26
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline?
The IUPAC name of 4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline (CID 53354381) is 4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline.
What is the SMILES notation for 4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline?
The canonical SMILES for 4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline is COc1ccc(CN2CCN(C/C=C/c3ccc(N)cc3)CC2)c2ccccc12.
What is the InChIKey of 4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline?
The InChIKey is WGWGECAVIIILRC-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H29N3O/c1-29-25-13-10-21(23-6-2-3-7-24(23)25)19-28-17-15-27(16-18-28)14-4-5-20-8-11-22(26)12-9-20/h2-13H,14-19,26H2,1H3/b5-4+.
What are the key properties of 4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline?
4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline has a molecular weight of 387.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]prop-1-enyl]aniline is sourced from PubChem (CID 53354381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).