4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine

C24H28N6O — CID 11955549

IUPAC4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine
SMILESNCCCCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1
InChIInChI=1S/C24H28N6O/c25-13-3-4-16-30-28-23(27-29-30)19-9-7-18(8-10-19)21-17-24(11-14-26-15-12-24)31-22-6-2-1-5-20(21)22/h1-2,5-10,17,26H,3-4,11-16,25H2
InChIKeyPJFUHAJQXIDSIV-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.03
Rot. Bonds6

About 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine

4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine (PubChem CID 11955549) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine
PubChem CID11955549
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine
SMILESNCCCCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1
InChIInChI=1S/C24H28N6O/c25-13-3-4-16-30-28-23(27-29-30)19-9-7-18(8-10-19)21-17-24(11-14-26-15-12-24)31-22-6-2-1-5-20(21)22/h1-2,5-10,17,26H,3-4,11-16,25H2
InChIKeyPJFUHAJQXIDSIV-UHFFFAOYSA-N
XLogP3.03
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine?
The IUPAC name of 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine (CID 11955549) is 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine?
The canonical SMILES for 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine is NCCCCn1nnc(-c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)n1.
What is the InChIKey of 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine?
The InChIKey is PJFUHAJQXIDSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c25-13-3-4-16-30-28-23(27-29-30)19-9-7-18(8-10-19)21-17-24(11-14-26-15-12-24)31-22-6-2-1-5-20(21)22/h1-2,5-10,17,26H,3-4,11-16,25H2.
What are the key properties of 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine?
4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine has a molecular weight of 416.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butan-1-amine is sourced from PubChem (CID 11955549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).