4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide

C25H29N3O3 — CID 155560747

IUPAC4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCC(C)(C)O)c3)cc2)c1
InChIInChI=1S/C25H29N3O3/c1-17(20-6-5-7-22(14-20)31-4)28-24(29)19-10-8-18(9-11-19)21-12-13-26-23(15-21)27-16-25(2,3)30/h5-15,17,30H,16H2,1-4H3,(H,26,27)(H,28,29)/t17-/m1/s1
InChIKeyJXFKQDKAFYHLDD-QGZVFWFLSA-N
MW419.53 g/mol
LogP4.43
Rot. Bonds8

About 4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide

4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide (PubChem CID 155560747) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
PubChem CID155560747
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCC(C)(C)O)c3)cc2)c1
InChIInChI=1S/C25H29N3O3/c1-17(20-6-5-7-22(14-20)31-4)28-24(29)19-10-8-18(9-11-19)21-12-13-26-23(15-21)27-16-25(2,3)30/h5-15,17,30H,16H2,1-4H3,(H,26,27)(H,28,29)/t17-/m1/s1
InChIKeyJXFKQDKAFYHLDD-QGZVFWFLSA-N
XLogP4.43
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide (CID 155560747) is 4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide is COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCC(C)(C)O)c3)cc2)c1.
What is the InChIKey of 4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
The InChIKey is JXFKQDKAFYHLDD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(20-6-5-7-22(14-20)31-4)28-24(29)19-10-8-18(9-11-19)21-12-13-26-23(15-21)27-16-25(2,3)30/h5-15,17,30H,16H2,1-4H3,(H,26,27)(H,28,29)/t17-/m1/s1.
What are the key properties of 4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide has a molecular weight of 419.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 155560747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).