methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

C25H30N6O3 — CID 14879881

IUPACmethyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C25H30N6O3/c1-3-22(32)31(21-12-8-5-9-13-21)25(24(33)34-2)14-16-29(17-15-25)18-19-30-27-23(26-28-30)20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
InChIKeyMBYRARLRIRZOJZ-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.79
Rot. Bonds8

About methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 14879881) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID14879881
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Namemethyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C25H30N6O3/c1-3-22(32)31(21-12-8-5-9-13-21)25(24(33)34-2)14-16-29(17-15-25)18-19-30-27-23(26-28-30)20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
InChIKeyMBYRARLRIRZOJZ-UHFFFAOYSA-N
XLogP2.79
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 14879881) is methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnc(-c3ccccc3)n2)CC1.
What is the InChIKey of methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is MBYRARLRIRZOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-3-22(32)31(21-12-8-5-9-13-21)25(24(33)34-2)14-16-29(17-15-25)18-19-30-27-23(26-28-30)20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3.
What are the key properties of methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5-phenyltetrazol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 14879881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).