N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide

C30H36N6O2 — CID 59790061

IUPACN-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide
SMILESCn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(NC(=O)CN4CCCCC4)c3)ccc21
InChIInChI=1S/C30H36N6O2/c1-30(2,3)21-9-8-10-22(17-21)32-29-33-25-18-23(11-12-26(25)35(29)4)38-24-13-14-31-27(19-24)34-28(37)20-36-15-6-5-7-16-36/h8-14,17-19H,5-7,15-16,20H2,1-4H3,(H,32,33)(H,31,34,37)
InChIKeyRZJQVSNETREAEW-UHFFFAOYSA-N
MW512.66 g/mol
LogP6.23
Rot. Bonds7

About N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide

N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide (PubChem CID 59790061) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide
PubChem CID59790061
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC NameN-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide
SMILESCn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(NC(=O)CN4CCCCC4)c3)ccc21
InChIInChI=1S/C30H36N6O2/c1-30(2,3)21-9-8-10-22(17-21)32-29-33-25-18-23(11-12-26(25)35(29)4)38-24-13-14-31-27(19-24)34-28(37)20-36-15-6-5-7-16-36/h8-14,17-19H,5-7,15-16,20H2,1-4H3,(H,32,33)(H,31,34,37)
InChIKeyRZJQVSNETREAEW-UHFFFAOYSA-N
XLogP6.23
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide (CID 59790061) is N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide is Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(NC(=O)CN4CCCCC4)c3)ccc21.
What is the InChIKey of N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide?
The InChIKey is RZJQVSNETREAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-30(2,3)21-9-8-10-22(17-21)32-29-33-25-18-23(11-12-26(25)35(29)4)38-24-13-14-31-27(19-24)34-28(37)20-36-15-6-5-7-16-36/h8-14,17-19H,5-7,15-16,20H2,1-4H3,(H,32,33)(H,31,34,37).
What are the key properties of N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide?
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide has a molecular weight of 512.66 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 59790061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).