2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone

C21H25N3O4 — CID 110830116

IUPAC2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
SMILESCOc1ccc(C(CNCC(=O)c2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1
InChIInChI=1S/C21H25N3O4/c1-28-19-10-6-16(7-11-19)20(23-12-2-3-13-23)14-22-15-21(25)17-4-8-18(9-5-17)24(26)27/h4-11,20,22H,2-3,12-15H2,1H3
InChIKeySRLUJIWCFCVQDK-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.21
Rot. Bonds9

About 2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone

2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone (PubChem CID 110830116) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
PubChem CID110830116
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
SMILESCOc1ccc(C(CNCC(=O)c2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1
InChIInChI=1S/C21H25N3O4/c1-28-19-10-6-16(7-11-19)20(23-12-2-3-13-23)14-22-15-21(25)17-4-8-18(9-5-17)24(26)27/h4-11,20,22H,2-3,12-15H2,1H3
InChIKeySRLUJIWCFCVQDK-UHFFFAOYSA-N
XLogP3.21
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
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

2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
CID 110830131
1-(4-methoxyphenyl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
CID 110825707
1-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]ethanone
CID 110825339
1-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone
CID 110825336
4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55347845
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111292087
1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone
CID 46797882
1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine
CID 135002955
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51161543
2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
CID 46457579
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 46799901

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone (CID 110830116) is 2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone is COc1ccc(C(CNCC(=O)c2ccc([N+](=O)[O-])cc2)N2CCCC2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone?
The InChIKey is SRLUJIWCFCVQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-28-19-10-6-16(7-11-19)20(23-12-2-3-13-23)14-22-15-21(25)17-4-8-18(9-5-17)24(26)27/h4-11,20,22H,2-3,12-15H2,1H3.
What are the key properties of 2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone?
2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone has a molecular weight of 383.45 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 110830116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).