N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide

C25H30N3O2+ — CID 7496865

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)c2cccc3ccccc23)[NH+]2CCOCC2)cc1
InChIInChI=1S/C25H29N3O2/c1-27(2)21-12-10-20(11-13-21)24(28-14-16-30-17-15-28)18-26-25(29)23-9-5-7-19-6-3-4-8-22(19)23/h3-13,24H,14-18H2,1-2H3,(H,26,29)/p+1/t24-/m0/s1
InChIKeyYDYGTBWPELXOQL-DEOSSOPVSA-O
MW404.53 g/mol
LogP2.29
Rot. Bonds6

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide (PubChem CID 7496865) has the molecular formula C25H30N3O2+ and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide
PubChem CID7496865
Molecular FormulaC25H30N3O2+
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)c2cccc3ccccc23)[NH+]2CCOCC2)cc1
InChIInChI=1S/C25H29N3O2/c1-27(2)21-12-10-20(11-13-21)24(28-14-16-30-17-15-28)18-26-25(29)23-9-5-7-19-6-3-4-8-22(19)23/h3-13,24H,14-18H2,1-2H3,(H,26,29)/p+1/t24-/m0/s1
InChIKeyYDYGTBWPELXOQL-DEOSSOPVSA-O
XLogP2.29
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]benzamide
CID 7496843
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7496714
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]acetamide
CID 7496841
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methylbenzamide
CID 7496907
N-benzyl-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7644838
phenyl N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]carbamate
CID 7496993
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 7496217
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzamide
CID 7496626
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]naphthalene-1-carboxamide
CID 7496009
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide
CID 7496685
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7644906
N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7645048

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide (CID 7496865) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide is CN(C)c1ccc([C@H](CNC(=O)c2cccc3ccccc23)[NH+]2CCOCC2)cc1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide?
The InChIKey is YDYGTBWPELXOQL-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H29N3O2/c1-27(2)21-12-10-20(11-13-21)24(28-14-16-30-17-15-28)18-26-25(29)23-9-5-7-19-6-3-4-8-22(19)23/h3-13,24H,14-18H2,1-2H3,(H,26,29)/p+1/t24-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide has a molecular weight of 404.53 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 7496865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).