1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine

C27H31N5O — CID 122180568

IUPAC1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCCc2cn(-c3ccc4ccccc4c3)nn2)CC1
InChIInChI=1S/C27H31N5O/c1-33-27-12-5-4-11-26(27)31-18-16-30(17-19-31)15-7-6-10-24-21-32(29-28-24)25-14-13-22-8-2-3-9-23(22)20-25/h2-5,8-9,11-14,20-21H,6-7,10,15-19H2,1H3
InChIKeyJNNUNYQLZKWFQJ-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.57
Rot. Bonds8

About 1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine

1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine (PubChem CID 122180568) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine
PubChem CID122180568
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCCc2cn(-c3ccc4ccccc4c3)nn2)CC1
InChIInChI=1S/C27H31N5O/c1-33-27-12-5-4-11-26(27)31-18-16-30(17-19-31)15-7-6-10-24-21-32(29-28-24)25-14-13-22-8-2-3-9-23(22)20-25/h2-5,8-9,11-14,20-21H,6-7,10,15-19H2,1H3
InChIKeyJNNUNYQLZKWFQJ-UHFFFAOYSA-N
XLogP4.57
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-4-[4-[1-(4-thiophen-3-ylphenyl)triazol-4-yl]butyl]piperazine
CID 118719798
1-[4-[5-(methoxymethyl)-1-phenylpyrazol-3-yl]butyl]-4-(2-methoxyphenyl)piperazine
CID 142706669
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
3-[1-(2-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 84695827
4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane
CID 166291470
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzothiazole
CID 160888047
1-(2-methoxyphenyl)-4-[4-(2-methylimidazol-1-yl)butyl]piperazine
CID 172860872
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole
CID 22727335
N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]quinolin-2-amine
CID 24805876
1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439
5-chloro-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzotriazole
CID 11740820
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(2-naphthalen-2-ylethyl)piperazine
CID 140993283

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine (CID 122180568) is 1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine is COc1ccccc1N1CCN(CCCCc2cn(-c3ccc4ccccc4c3)nn2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine?
The InChIKey is JNNUNYQLZKWFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-33-27-12-5-4-11-26(27)31-18-16-30(17-19-31)15-7-6-10-24-21-32(29-28-24)25-14-13-22-8-2-3-9-23(22)20-25/h2-5,8-9,11-14,20-21H,6-7,10,15-19H2,1H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine?
1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine has a molecular weight of 441.58 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[4-(1-naphthalen-2-yltriazol-4-yl)butyl]piperazine is sourced from PubChem (CID 122180568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).