4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide

C22H26N4O4 — CID 133441704

IUPAC4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC2CCN(C3CC3)C2c2cccc(OC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O4/c1-23-22(27)15-6-9-18(20(13-15)26(28)29)24-19-10-11-25(16-7-8-16)21(19)14-4-3-5-17(12-14)30-2/h3-6,9,12-13,16,19,21,24H,7-8,10-11H2,1-2H3,(H,23,27)
InChIKeyIMUDNGFTHRJEHW-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.35
Rot. Bonds7

About 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide

4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide (PubChem CID 133441704) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide
PubChem CID133441704
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC2CCN(C3CC3)C2c2cccc(OC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O4/c1-23-22(27)15-6-9-18(20(13-15)26(28)29)24-19-10-11-25(16-7-8-16)21(19)14-4-3-5-17(12-14)30-2/h3-6,9,12-13,16,19,21,24H,7-8,10-11H2,1-2H3,(H,23,27)
InChIKeyIMUDNGFTHRJEHW-UHFFFAOYSA-N
XLogP3.35
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 133441734
N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 75499007
N-[(2R,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]prop-2-enamide
CID 166408983
6-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-phenylpyridazine-3-carboxamide
CID 133441721
5-chloro-6-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]pyridine-3-carboxamide
CID 133441669
N-[(2S,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-3-methylfuran-2-carboxamide
CID 98891363
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
(2S,3S)-1-cyclopropyl-N-[2-(1,3-dioxolan-2-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidin-3-amine
CID 124852869
N-[(2S,3S)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 97340499
5-cyclopropyl-N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 130386462
(2S,3S)-N-[(2R,3R)-1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]-2-methyloxolane-3-carboxamide
CID 97340503
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide
CID 46521864

Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide (CID 133441704) is 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NC2CCN(C3CC3)C2c2cccc(OC)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide?
The InChIKey is IMUDNGFTHRJEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-23-22(27)15-6-9-18(20(13-15)26(28)29)24-19-10-11-25(16-7-8-16)21(19)14-4-3-5-17(12-14)30-2/h3-6,9,12-13,16,19,21,24H,7-8,10-11H2,1-2H3,(H,23,27).
What are the key properties of 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide?
4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide has a molecular weight of 410.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133441704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).