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

C24H27N3O4 — CID 3967482

IUPACN-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide
SMILESCOCCCN(Cc1cccn1Cc1ccccc1C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H27N3O4/c1-19-8-3-4-9-21(19)17-25-13-6-12-23(25)18-26(14-7-15-31-2)24(28)20-10-5-11-22(16-20)27(29)30/h3-6,8-13,16H,7,14-15,17-18H2,1-2H3
InChIKeyOYRAMTXNUNVFQR-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.43
Rot. Bonds10

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

N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide (PubChem CID 3967482) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide
PubChem CID3967482
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide
SMILESCOCCCN(Cc1cccn1Cc1ccccc1C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H27N3O4/c1-19-8-3-4-9-21(19)17-25-13-6-12-23(25)18-26(14-7-15-31-2)24(28)20-10-5-11-22(16-20)27(29)30/h3-6,8-13,16H,7,14-15,17-18H2,1-2H3
InChIKeyOYRAMTXNUNVFQR-UHFFFAOYSA-N
XLogP4.43
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.43
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-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 3617137
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide
CID 42759868
2,6-dimethoxy-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5039789
4-fluoro-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5182735
N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 42763820
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 3634694
N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 3946371
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
CID 4679082
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide
CID 42663042
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide
CID 3982413
3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 5127016
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-pentylbenzamide
CID 5222699

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide (CID 3967482) is N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide is COCCCN(Cc1cccn1Cc1ccccc1C)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide?
The InChIKey is OYRAMTXNUNVFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-19-8-3-4-9-21(19)17-25-13-6-12-23(25)18-26(14-7-15-31-2)24(28)20-10-5-11-22(16-20)27(29)30/h3-6,8-13,16H,7,14-15,17-18H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide?
N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide has a molecular weight of 421.50 g/mol, XLogP of 4.43, 10 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-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 3967482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).