N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide

C22H25N3O4 — CID 31180135

IUPACN-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
SMILESC=CCOc1ccc(CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H25N3O4/c1-3-14-29-19-9-6-17(7-10-19)16-23(2)22(26)18-8-11-20(21(15-18)25(27)28)24-12-4-5-13-24/h3,6-11,15H,1,4-5,12-14,16H2,2H3
InChIKeyQZDVWFGMPNVNQR-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.03
Rot. Bonds8

About N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide

N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 31180135) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID31180135
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
SMILESC=CCOc1ccc(CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H25N3O4/c1-3-14-29-19-9-6-17(7-10-19)16-23(2)22(26)18-8-11-20(21(15-18)25(27)28)24-12-4-5-13-24/h3,6-11,15H,1,4-5,12-14,16H2,2H3
InChIKeyQZDVWFGMPNVNQR-UHFFFAOYSA-N
XLogP4.03
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 25332950
N-[(3-fluorophenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27827297
N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55861020
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
4-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide
CID 7494622
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
methyl 4-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoate
CID 134033381
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55561209
2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
CID 119196821
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27332271
3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 29428039
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 24978698

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide (CID 31180135) is N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide is C=CCOc1ccc(CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is QZDVWFGMPNVNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-14-29-19-9-6-17(7-10-19)16-23(2)22(26)18-8-11-20(21(15-18)25(27)28)24-12-4-5-13-24/h3,6-11,15H,1,4-5,12-14,16H2,2H3.
What are the key properties of N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide?
N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 395.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 31180135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).