N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine

C22H28BrN7O2 — CID 24855587

IUPACN-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ccc(-c4nn[nH]n4)cn3)CC2)cc(OCC)c1Br
InChIInChI=1S/C22H28BrN7O2/c1-3-31-18-11-15(12-19(21(18)23)32-4-2)14-30-9-7-17(8-10-30)25-20-6-5-16(13-24-20)22-26-28-29-27-22/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H,24,25)(H,26,27,28,29)
InChIKeySQTVVYRLYHREDL-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.90
Rot. Bonds9

About N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine

N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine (PubChem CID 24855587) has the molecular formula C22H28BrN7O2 and a molecular weight of 502.42 g/mol. Its IUPAC name is N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine
PubChem CID24855587
Molecular FormulaC22H28BrN7O2
Molecular Weight502.42 g/mol
Exact Mass501.15
IUPAC NameN-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ccc(-c4nn[nH]n4)cn3)CC2)cc(OCC)c1Br
InChIInChI=1S/C22H28BrN7O2/c1-3-31-18-11-15(12-19(21(18)23)32-4-2)14-30-9-7-17(8-10-30)25-20-6-5-16(13-24-20)22-26-28-29-27-22/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H,24,25)(H,26,27,28,29)
InChIKeySQTVVYRLYHREDL-UHFFFAOYSA-N
XLogP3.90
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine?
The IUPAC name of N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine (CID 24855587) is N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine.
What is the SMILES notation for N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine?
The canonical SMILES for N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine is CCOc1cc(CN2CCC(Nc3ccc(-c4nn[nH]n4)cn3)CC2)cc(OCC)c1Br.
What is the InChIKey of N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine?
The InChIKey is SQTVVYRLYHREDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN7O2/c1-3-31-18-11-15(12-19(21(18)23)32-4-2)14-30-9-7-17(8-10-30)25-20-6-5-16(13-24-20)22-26-28-29-27-22/h5-6,11-13,17H,3-4,7-10,14H2,1-2H3,(H,24,25)(H,26,27,28,29).
What are the key properties of N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine?
N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine has a molecular weight of 502.42 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromo-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-(2H-tetrazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 24855587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).