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

C22H28N4O4 — CID 43956139

IUPACN-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC(c2ccc(N(C)C)cc2)N2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O4/c1-16-19(5-4-6-20(16)26(28)29)22(27)23-15-21(25-11-13-30-14-12-25)17-7-9-18(10-8-17)24(2)3/h4-10,21H,11-15H2,1-3H3,(H,23,27)
InChIKeyFYSCQOJWBNBLEG-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.77
Rot. Bonds7

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

N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide (PubChem CID 43956139) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide
PubChem CID43956139
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC(c2ccc(N(C)C)cc2)N2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O4/c1-16-19(5-4-6-20(16)26(28)29)22(27)23-15-21(25-11-13-30-14-12-25)17-7-9-18(10-8-17)24(2)3/h4-10,21H,11-15H2,1-3H3,(H,23,27)
InChIKeyFYSCQOJWBNBLEG-UHFFFAOYSA-N
XLogP2.77
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methyl-3-nitrobenzamide
CID 7496900
2-methyl-N-(2-morpholin-4-yl-2-naphthalen-1-ylethyl)-3-nitrobenzamide
CID 18589084
2-methyl-N-[(2R)-2-morpholin-4-yl-2-naphthalen-1-ylethyl]-3-nitrobenzamide
CID 30834870
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,6-difluorobenzamide
CID 7496717
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2,3-dimethylbenzamide
CID 30878247
3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide
CID 29090501
2,4-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide
CID 43956151
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 7496625
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 7496860
N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(2-methylpropyl)oxamide
CID 7645033
2,3-dimethyl-N-[(2S)-2-morpholin-4-yl-2-pyridin-4-ylethyl]benzamide
CID 124647353
2,3-dimethyl-N-[(2R)-2-morpholin-4-yl-2-pyridin-4-ylethyl]benzamide
CID 124647352

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide (CID 43956139) is N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCC(c2ccc(N(C)C)cc2)N2CCOCC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is FYSCQOJWBNBLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-16-19(5-4-6-20(16)26(28)29)22(27)23-15-21(25-11-13-30-14-12-25)17-7-9-18(10-8-17)24(2)3/h4-10,21H,11-15H2,1-3H3,(H,23,27).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide?
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 412.49 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 43956139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).