[4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide

C42H59N13O3 — CID 161107111

IUPAC[4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide
SMILESC=C1N(CC)N=NN1CCN1CCC(C(=O)NC)(N(c2ccccc2)c2ccccc2)CC1.CCn1nnnc1OCCN1CCC(CO)(Nc2ccccc2)CC1
InChIInChI=1S/C25H33N7O.C17H26N6O2/c1-4-30-21(2)31(28-27-30)20-19-29-17-15-25(16-18-29,24(33)26-3)32(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-2-23-16(19-20-21-23)25-13-12-22-10-8-17(14-24,9-11-22)18-15-6-4-3-5-7-15/h5-14H,2,4,15-20H2,1,3H3,(H,26,33);3-7,18,24H,2,8-14H2,1H3
InChIKeyUJEVMDJVIRANFO-UHFFFAOYSA-N
MW794.02 g/mol
LogP4.81
Rot. Bonds16

About [4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide

[4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide (PubChem CID 161107111) has the molecular formula C42H59N13O3 and a molecular weight of 794.02 g/mol. Its IUPAC name is [4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide.

Molecular Properties

Compound Name[4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide
PubChem CID161107111
Molecular FormulaC42H59N13O3
Molecular Weight794.02 g/mol
Exact Mass793.49
IUPAC Name[4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide
SMILESC=C1N(CC)N=NN1CCN1CCC(C(=O)NC)(N(c2ccccc2)c2ccccc2)CC1.CCn1nnnc1OCCN1CCC(CO)(Nc2ccccc2)CC1
InChIInChI=1S/C25H33N7O.C17H26N6O2/c1-4-30-21(2)31(28-27-30)20-19-29-17-15-25(16-18-29,24(33)26-3)32(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-2-23-16(19-20-21-23)25-13-12-22-10-8-17(14-24,9-11-22)18-15-6-4-3-5-7-15/h5-14H,2,4,15-20H2,1,3H3,(H,26,33);3-7,18,24H,2,8-14H2,1H3
InChIKeyUJEVMDJVIRANFO-UHFFFAOYSA-N
XLogP4.81
TPSA155.11 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.02
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of [4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide?
The IUPAC name of [4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide (CID 161107111) is [4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide.
What is the SMILES notation for [4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide?
The canonical SMILES for [4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide is C=C1N(CC)N=NN1CCN1CCC(C(=O)NC)(N(c2ccccc2)c2ccccc2)CC1.CCn1nnnc1OCCN1CCC(CO)(Nc2ccccc2)CC1.
What is the InChIKey of [4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide?
The InChIKey is UJEVMDJVIRANFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O.C17H26N6O2/c1-4-30-21(2)31(28-27-30)20-19-29-17-15-25(16-18-29,24(33)26-3)32(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-2-23-16(19-20-21-23)25-13-12-22-10-8-17(14-24,9-11-22)18-15-6-4-3-5-7-15/h5-14H,2,4,15-20H2,1,3H3,(H,26,33);3-7,18,24H,2,8-14H2,1H3.
What are the key properties of [4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide?
[4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide has a molecular weight of 794.02 g/mol, XLogP of 4.81, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-anilino-1-[2-(1-ethyltetrazol-5-yl)oxyethyl]piperidin-4-yl]methanol;1-[2-(4-ethyl-5-methylidenetetrazol-1-yl)ethyl]-N-methyl-4-(N-phenylanilino)piperidine-4-carboxamide is sourced from PubChem (CID 161107111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).