N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline

C32H46N6O — CID 176954064

IUPACN-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline
SMILESCNc1ccc(OC2CC(c3nnc(C)n3C(C)CC3CCC(C)N3CCC(NC)c3ccccc3)C2)cc1
InChIInChI=1S/C32H46N6O/c1-22-11-14-28(37(22)18-17-31(34-5)25-9-7-6-8-10-25)19-23(2)38-24(3)35-36-32(38)26-20-30(21-26)39-29-15-12-27(33-4)13-16-29/h6-10,12-13,15-16,22-23,26,28,30-31,33-34H,11,14,17-21H2,1-5H3
InChIKeyZBJQMEUTTMEHIZ-UHFFFAOYSA-N
MW530.76 g/mol
LogP6.11
Rot. Bonds12

About N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline

N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline (PubChem CID 176954064) has the molecular formula C32H46N6O and a molecular weight of 530.76 g/mol. Its IUPAC name is N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline.

Molecular Properties

Compound NameN-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline
PubChem CID176954064
Molecular FormulaC32H46N6O
Molecular Weight530.76 g/mol
Exact Mass530.37
IUPAC NameN-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline
SMILESCNc1ccc(OC2CC(c3nnc(C)n3C(C)CC3CCC(C)N3CCC(NC)c3ccccc3)C2)cc1
InChIInChI=1S/C32H46N6O/c1-22-11-14-28(37(22)18-17-31(34-5)25-9-7-6-8-10-25)19-23(2)38-24(3)35-36-32(38)26-20-30(21-26)39-29-15-12-27(33-4)13-16-29/h6-10,12-13,15-16,22-23,26,28,30-31,33-34H,11,14,17-21H2,1-5H3
InChIKeyZBJQMEUTTMEHIZ-UHFFFAOYSA-N
XLogP6.11
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline?
The IUPAC name of N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline (CID 176954064) is N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline.
What is the SMILES notation for N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline?
The canonical SMILES for N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline is CNc1ccc(OC2CC(c3nnc(C)n3C(C)CC3CCC(C)N3CCC(NC)c3ccccc3)C2)cc1.
What is the InChIKey of N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline?
The InChIKey is ZBJQMEUTTMEHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O/c1-22-11-14-28(37(22)18-17-31(34-5)25-9-7-6-8-10-25)19-23(2)38-24(3)35-36-32(38)26-20-30(21-26)39-29-15-12-27(33-4)13-16-29/h6-10,12-13,15-16,22-23,26,28,30-31,33-34H,11,14,17-21H2,1-5H3.
What are the key properties of N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline?
N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline has a molecular weight of 530.76 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-[5-methyl-4-[1-[5-methyl-1-[3-(methylamino)-3-phenylpropyl]pyrrolidin-2-yl]propan-2-yl]-1,2,4-triazol-3-yl]cyclobutyl]oxyaniline is sourced from PubChem (CID 176954064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).