N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide

C26H28N4O3 — CID 58964227

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H28N4O3/c1-18-4-5-21(16-25(18)30(32)33)19-6-8-20(9-7-19)26(31)27-22-10-12-23(13-11-22)29-15-14-24(17-29)28(2)3/h4-13,16,24H,14-15,17H2,1-3H3,(H,27,31)
InChIKeyCYHIYLZGTFRVJF-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.96
Rot. Bonds6

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide (PubChem CID 58964227) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide
PubChem CID58964227
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H28N4O3/c1-18-4-5-21(16-25(18)30(32)33)19-6-8-20(9-7-19)26(31)27-22-10-12-23(13-11-22)29-15-14-24(17-29)28(2)3/h4-13,16,24H,14-15,17H2,1-3H3,(H,27,31)
InChIKeyCYHIYLZGTFRVJF-UHFFFAOYSA-N
XLogP4.96
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 21229734
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-[4-(2-nitrophenyl)phenyl]urea
CID 58867084
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 56559110
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 58866547
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 21105613
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide
CID 58866428
N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen
CID 157427335
3-(dihydroxyamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-morpholin-4-ylbenzamide
CID 91416291
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(6-methyl-4,5-dihydropyridazin-3-yl)oxy]benzamide
CID 90751752

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide (CID 58964227) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide is Cc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide?
The InChIKey is CYHIYLZGTFRVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18-4-5-21(16-25(18)30(32)33)19-6-8-20(9-7-19)26(31)27-22-10-12-23(13-11-22)29-15-14-24(17-29)28(2)3/h4-13,16,24H,14-15,17H2,1-3H3,(H,27,31).
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide has a molecular weight of 444.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 58964227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).