N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide

C17H21N3O4 — CID 42759868

IUPACN-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide
SMILESCOCCCN(Cc1cccn1C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O4/c1-18-9-4-8-16(18)13-19(10-5-11-24-2)17(21)14-6-3-7-15(12-14)20(22)23/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyRSMYXTIQJSHEEB-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.61
Rot. Bonds8

About N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide

N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide (PubChem CID 42759868) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide
PubChem CID42759868
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide
SMILESCOCCCN(Cc1cccn1C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O4/c1-18-9-4-8-16(18)13-19(10-5-11-24-2)17(21)14-6-3-7-15(12-14)20(22)23/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyRSMYXTIQJSHEEB-UHFFFAOYSA-N
XLogP2.61
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 3505125
N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide
CID 3967482
N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 3885493
N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 3617137
2,6-dimethoxy-N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 4317190
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide
CID 4259717
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 3985502
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide
CID 1057129
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 3634694
3-chloro-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 4039810
N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 4054596
3,5-dichloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5126765

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide (CID 42759868) is N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide is COCCCN(Cc1cccn1C)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is RSMYXTIQJSHEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-18-9-4-8-16(18)13-19(10-5-11-24-2)17(21)14-6-3-7-15(12-14)20(22)23/h3-4,6-9,12H,5,10-11,13H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide?
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 331.37 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 42759868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).