4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide

C24H27N3O3 — CID 155567304

IUPAC4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCCCO)c3)cc2)c1
InChIInChI=1S/C24H27N3O3/c1-17(20-5-3-6-22(15-20)30-2)27-24(29)19-9-7-18(8-10-19)21-11-13-26-23(16-21)25-12-4-14-28/h3,5-11,13,15-17,28H,4,12,14H2,1-2H3,(H,25,26)(H,27,29)/t17-/m1/s1
InChIKeyJITJVUCWRMTDAV-QGZVFWFLSA-N
MW405.50 g/mol
LogP4.04
Rot. Bonds9

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

4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide (PubChem CID 155567304) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
PubChem CID155567304
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCCCO)c3)cc2)c1
InChIInChI=1S/C24H27N3O3/c1-17(20-5-3-6-22(15-20)30-2)27-24(29)19-9-7-18(8-10-19)21-11-13-26-23(16-21)25-12-4-14-28/h3,5-11,13,15-17,28H,4,12,14H2,1-2H3,(H,25,26)(H,27,29)/t17-/m1/s1
InChIKeyJITJVUCWRMTDAV-QGZVFWFLSA-N
XLogP4.04
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide (CID 155567304) is 4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide is COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(NCCCO)c3)cc2)c1.
What is the InChIKey of 4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
The InChIKey is JITJVUCWRMTDAV-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17(20-5-3-6-22(15-20)30-2)27-24(29)19-9-7-18(8-10-19)21-11-13-26-23(16-21)25-12-4-14-28/h3,5-11,13,15-17,28H,4,12,14H2,1-2H3,(H,25,26)(H,27,29)/t17-/m1/s1.
What are the key properties of 4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide has a molecular weight of 405.50 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxypropylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 155567304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).