1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol

C27H31N5O2 — CID 122180618

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol
SMILESCOc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4ccccc4c3)nn2)CC1
InChIInChI=1S/C27H31N5O2/c1-34-27-9-5-4-8-26(27)31-16-14-30(15-17-31)19-24(33)12-13-32-20-25(28-29-32)23-11-10-21-6-2-3-7-22(21)18-23/h2-11,18,20,24,33H,12-17,19H2,1H3
InChIKeyRVHFWBPKTMLXIB-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.68
Rot. Bonds8

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol

1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol (PubChem CID 122180618) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol
PubChem CID122180618
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol
SMILESCOc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4ccccc4c3)nn2)CC1
InChIInChI=1S/C27H31N5O2/c1-34-27-9-5-4-8-26(27)31-16-14-30(15-17-31)19-24(33)12-13-32-20-25(28-29-32)23-11-10-21-6-2-3-7-22(21)18-23/h2-11,18,20,24,33H,12-17,19H2,1H3
InChIKeyRVHFWBPKTMLXIB-UHFFFAOYSA-N
XLogP3.68
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol (CID 122180618) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol is COc1ccccc1N1CCN(CC(O)CCn2cc(-c3ccc4ccccc4c3)nn2)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol?
The InChIKey is RVHFWBPKTMLXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-34-27-9-5-4-8-26(27)31-16-14-30(15-17-31)19-24(33)12-13-32-20-25(28-29-32)23-11-10-21-6-2-3-7-22(21)18-23/h2-11,18,20,24,33H,12-17,19H2,1H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol has a molecular weight of 457.58 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-naphthalen-2-yltriazol-1-yl)butan-2-ol is sourced from PubChem (CID 122180618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).