N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide

C27H31N3O2 — CID 18396595

IUPACN-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide
SMILESCN(CCCCNC(=O)c1ccc(-c2cccnc2)cc1)[C@@H]1CCc2ccc(O)cc2C1
InChIInChI=1S/C27H31N3O2/c1-30(25-12-10-21-11-13-26(31)18-24(21)17-25)16-3-2-15-29-27(32)22-8-6-20(7-9-22)23-5-4-14-28-19-23/h4-9,11,13-14,18-19,25,31H,2-3,10,12,15-17H2,1H3,(H,29,32)/t25-/m1/s1
InChIKeyIAGBWPAVZPLOOR-RUZDIDTESA-N
MW429.56 g/mol
LogP4.45
Rot. Bonds8

About N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide

N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide (PubChem CID 18396595) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide
PubChem CID18396595
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC NameN-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide
SMILESCN(CCCCNC(=O)c1ccc(-c2cccnc2)cc1)[C@@H]1CCc2ccc(O)cc2C1
InChIInChI=1S/C27H31N3O2/c1-30(25-12-10-21-11-13-26(31)18-24(21)17-25)16-3-2-15-29-27(32)22-8-6-20(7-9-22)23-5-4-14-28-19-23/h4-9,11,13-14,18-19,25,31H,2-3,10,12,15-17H2,1H3,(H,29,32)/t25-/m1/s1
InChIKeyIAGBWPAVZPLOOR-RUZDIDTESA-N
XLogP4.45
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-pyridin-3-ylbenzamide
CID 19592098
4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide
CID 18396647
N-[5-[cyclohexyl(methyl)amino]pentyl]pyridine-3-carboxamide
CID 110442853
N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-tributylstannylbenzamide
CID 18396648
N-[2-(dimethylamino)ethyl]-4-(5-methyl-2-pyridin-3-yl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 25097528
N-[5-[methyl-(1-methylpiperidin-4-yl)amino]pentyl]benzamide
CID 110442921
N-[4-(8-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl)butyl]-4-phenylbenzamide
CID 10026999
tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate
CID 163983538
N-[5-[cyclohexyl(methyl)amino]pentyl]-3,4-difluorobenzamide
CID 110445656
N-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 24661254
N-(4-cyclohexylbutyl)-4-(pyridine-3-carbonyl)benzamide
CID 102121917
N-[5-[cyclohexyl(methyl)amino]pentyl]-3-fluorobenzamide
CID 110444026

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide?
The IUPAC name of N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide (CID 18396595) is N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide?
The canonical SMILES for N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide is CN(CCCCNC(=O)c1ccc(-c2cccnc2)cc1)[C@@H]1CCc2ccc(O)cc2C1.
What is the InChIKey of N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide?
The InChIKey is IAGBWPAVZPLOOR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N3O2/c1-30(25-12-10-21-11-13-26(31)18-24(21)17-25)16-3-2-15-29-27(32)22-8-6-20(7-9-22)23-5-4-14-28-19-23/h4-9,11,13-14,18-19,25,31H,2-3,10,12,15-17H2,1H3,(H,29,32)/t25-/m1/s1.
What are the key properties of N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide?
N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide has a molecular weight of 429.56 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide is sourced from PubChem (CID 18396595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).