N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide

C22H29N4O4+ — CID 7496704

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O4/c1-16-14-18(6-9-20(16)26(28)29)22(27)23-15-21(25-10-12-30-13-11-25)17-4-7-19(8-5-17)24(2)3/h4-9,14,21H,10-13,15H2,1-3H3,(H,23,27)/p+1/t21-/m1/s1
InChIKeyDKMZBFOBFYAOQQ-OAQYLSRUSA-O
MW413.50 g/mol
LogP1.36
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide (PubChem CID 7496704) has the molecular formula C22H29N4O4+ and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide
PubChem CID7496704
Molecular FormulaC22H29N4O4+
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O4/c1-16-14-18(6-9-20(16)26(28)29)22(27)23-15-21(25-10-12-30-13-11-25)17-4-7-19(8-5-17)24(2)3/h4-9,14,21H,10-13,15H2,1-3H3,(H,23,27)/p+1/t21-/m1/s1
InChIKeyDKMZBFOBFYAOQQ-OAQYLSRUSA-O
XLogP1.36
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide
CID 7496286
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methylbenzamide
CID 7496907
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzamide
CID 7496626
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]acetamide
CID 7496841
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide
CID 7496380
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzamide
CID 7496900
N'-tert-butyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]oxamide
CID 7645048
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-methylbenzamide
CID 7497270
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2,6-difluorobenzamide
CID 7496714
phenyl N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]carbamate
CID 7496993
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]cyclopropanecarboxamide
CID 7496685

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide (CID 7496704) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is DKMZBFOBFYAOQQ-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H28N4O4/c1-16-14-18(6-9-20(16)26(28)29)22(27)23-15-21(25-10-12-30-13-11-25)17-4-7-19(8-5-17)24(2)3/h4-9,14,21H,10-13,15H2,1-3H3,(H,23,27)/p+1/t21-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 413.50 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 7496704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).