N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide

C19H21N3O5 — CID 3993135

IUPACN-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide
SMILESCOc1cccc(CNC(=O)CCCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H21N3O5/c1-27-17-8-2-5-14(11-17)13-20-18(23)9-4-10-19(24)21-15-6-3-7-16(12-15)22(25)26/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,20,23)(H,21,24)
InChIKeyLPOPOSSJEREUCU-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.03
Rot. Bonds9

About N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide

N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide (PubChem CID 3993135) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide
PubChem CID3993135
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC NameN-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide
SMILESCOc1cccc(CNC(=O)CCCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H21N3O5/c1-27-17-8-2-5-14(11-17)13-20-18(23)9-4-10-19(24)21-15-6-3-7-16(12-15)22(25)26/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,20,23)(H,21,24)
InChIKeyLPOPOSSJEREUCU-UHFFFAOYSA-N
XLogP3.03
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[2-(4-Methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2981704
N-(2-methoxy-5-nitrophenyl)-3-phenylpropanamide
CID 674958
N-(3-nitrophenyl)-N'-[3-(3-piperidinomethylphenoxy)propyl]urea
CID 14514742
3-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 898410
N-(2-methyl-3-nitrophenyl)-4-phenoxybutanamide
CID 2114626
3-methoxy-N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide
CID 2966069
1-(4-{[2-(3-Methoxyphenyl)ethyl]amino}-3-nitrophenyl)-3-methylpyrrolidine-2,5-dione
CID 16189322
N-[(3-methoxyphenyl)methyl]-2-methyl-4-nitroaniline
CID 2850298
Benzamide, N-(3-nitrophenyl)-3-methoxy-
CID 531843
N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide
CID 896865
N-[2-(2-methoxyphenyl)ethyl]-N'-(3-nitrophenyl)urea
CID 971016
N~1~-(4-methoxybenzyl)-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1310886

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide (CID 3993135) is N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide is COc1cccc(CNC(=O)CCCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide?
The InChIKey is LPOPOSSJEREUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-27-17-8-2-5-14(11-17)13-20-18(23)9-4-10-19(24)21-15-6-3-7-16(12-15)22(25)26/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide?
N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide has a molecular weight of 371.39 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N'-(3-nitrophenyl)pentanediamide is sourced from PubChem (CID 3993135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).