N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide

C21H26N4O4 — CID 46521864

IUPACN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCC(c2cccc(OC)c2)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O4/c1-22-18-9-8-16(13-19(18)25(27)28)21(26)23-14-20(24-10-3-4-11-24)15-6-5-7-17(12-15)29-2/h5-9,12-13,20,22H,3-4,10-11,14H2,1-2H3,(H,23,26)
InChIKeyQCGQQHPPJSMASD-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.21
Rot. Bonds8

About N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide

N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide (PubChem CID 46521864) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide
PubChem CID46521864
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)NCC(c2cccc(OC)c2)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O4/c1-22-18-9-8-16(13-19(18)25(27)28)21(26)23-14-20(24-10-3-4-11-24)15-6-5-7-17(12-15)29-2/h5-9,12-13,20,22H,3-4,10-11,14H2,1-2H3,(H,23,26)
InChIKeyQCGQQHPPJSMASD-UHFFFAOYSA-N
XLogP3.21
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.21
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

5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide
CID 47879332
4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55347845
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771
3-bromo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005762
4-(dimethylamino)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005778
4-(difluoromethoxy)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005704
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-pyrazol-1-ylbenzamide
CID 78803328
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
CID 43005744
3-methoxy-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35133193
2,6-dimethoxy-N-[2-(3-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 112506691
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide (CID 46521864) is N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)NCC(c2cccc(OC)c2)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide?
The InChIKey is QCGQQHPPJSMASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-22-18-9-8-16(13-19(18)25(27)28)21(26)23-14-20(24-10-3-4-11-24)15-6-5-7-17(12-15)29-2/h5-9,12-13,20,22H,3-4,10-11,14H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide?
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide has a molecular weight of 398.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 46521864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).