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

C27H31N3O2 — CID 18396599

IUPACN-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-4-ylbenzamide
SMILESCN(CCCCNC(=O)c1ccc(-c2ccncc2)cc1)[C@@H]1CCc2ccc(O)cc2C1
InChIInChI=1S/C27H31N3O2/c1-30(25-10-8-21-9-11-26(31)19-24(21)18-25)17-3-2-14-29-27(32)23-6-4-20(5-7-23)22-12-15-28-16-13-22/h4-7,9,11-13,15-16,19,25,31H,2-3,8,10,14,17-18H2,1H3,(H,29,32)/t25-/m1/s1
InChIKeySCBGJEVCURAZGM-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-4-ylbenzamide

N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-4-ylbenzamide (PubChem CID 18396599) 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-4-ylbenzamide.

Molecular Properties

Compound NameN-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-4-ylbenzamide
PubChem CID18396599
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-4-ylbenzamide
SMILESCN(CCCCNC(=O)c1ccc(-c2ccncc2)cc1)[C@@H]1CCc2ccc(O)cc2C1
InChIInChI=1S/C27H31N3O2/c1-30(25-10-8-21-9-11-26(31)19-24(21)18-25)17-3-2-14-29-27(32)23-6-4-20(5-7-23)22-12-15-28-16-13-22/h4-7,9,11-13,15-16,19,25,31H,2-3,8,10,14,17-18H2,1H3,(H,29,32)/t25-/m1/s1
InChIKeySCBGJEVCURAZGM-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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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-4-ylbenzamide?
The IUPAC name of N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-4-ylbenzamide (CID 18396599) is N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-4-ylbenzamide.
What is the SMILES notation for N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-4-ylbenzamide?
The canonical SMILES for N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-4-ylbenzamide is CN(CCCCNC(=O)c1ccc(-c2ccncc2)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-4-ylbenzamide?
The InChIKey is SCBGJEVCURAZGM-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N3O2/c1-30(25-10-8-21-9-11-26(31)19-24(21)18-25)17-3-2-14-29-27(32)23-6-4-20(5-7-23)22-12-15-28-16-13-22/h4-7,9,11-13,15-16,19,25,31H,2-3,8,10,14,17-18H2,1H3,(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-4-ylbenzamide?
N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-4-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-4-ylbenzamide is sourced from PubChem (CID 18396599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).