N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine

C27H36N4O — CID 18516621

IUPACN-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCOc1cccc2c1CCC(CCCNC(C)CCc1nnc(-c3ccccc3)n1C)C2
InChIInChI=1S/C27H36N4O/c1-20(14-17-26-29-30-27(31(26)2)22-10-5-4-6-11-22)28-18-8-9-21-15-16-24-23(19-21)12-7-13-25(24)32-3/h4-7,10-13,20-21,28H,8-9,14-19H2,1-3H3
InChIKeyNTHZKOSRGUNGAR-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.99
Rot. Bonds10

About N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine

N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine (PubChem CID 18516621) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine.

Molecular Properties

Compound NameN-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine
PubChem CID18516621
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC NameN-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCOc1cccc2c1CCC(CCCNC(C)CCc1nnc(-c3ccccc3)n1C)C2
InChIInChI=1S/C27H36N4O/c1-20(14-17-26-29-30-27(31(26)2)22-10-5-4-6-11-22)28-18-8-9-21-15-16-24-23(19-21)12-7-13-25(24)32-3/h4-7,10-13,20-21,28H,8-9,14-19H2,1-3H3
InChIKeyNTHZKOSRGUNGAR-UHFFFAOYSA-N
XLogP4.99
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine?
The IUPAC name of N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine (CID 18516621) is N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine.
What is the SMILES notation for N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine?
The canonical SMILES for N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine is COc1cccc2c1CCC(CCCNC(C)CCc1nnc(-c3ccccc3)n1C)C2.
What is the InChIKey of N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine?
The InChIKey is NTHZKOSRGUNGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O/c1-20(14-17-26-29-30-27(31(26)2)22-10-5-4-6-11-22)28-18-8-9-21-15-16-24-23(19-21)12-7-13-25(24)32-3/h4-7,10-13,20-21,28H,8-9,14-19H2,1-3H3.
What are the key properties of N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine?
N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine has a molecular weight of 432.61 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butan-2-amine is sourced from PubChem (CID 18516621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).