N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide

C19H23N3O4 — CID 9278940

IUPACN-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide
SMILESCC(C)OCc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O4/c1-14(2)26-13-15-7-9-16(10-8-15)19(23)21-12-11-20-17-5-3-4-6-18(17)22(24)25/h3-10,14,20H,11-13H2,1-2H3,(H,21,23)
InChIKeyGOENZCQIQHTMQW-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.36
Rot. Bonds9

About N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide

N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide (PubChem CID 9278940) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide
PubChem CID9278940
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC NameN-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide
SMILESCC(C)OCc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O4/c1-14(2)26-13-15-7-9-16(10-8-15)19(23)21-12-11-20-17-5-3-4-6-18(17)22(24)25/h3-10,14,20H,11-13H2,1-2H3,(H,21,23)
InChIKeyGOENZCQIQHTMQW-UHFFFAOYSA-N
XLogP3.36
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
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

3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
4-[[(2R)-butan-2-yl]sulfamoyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278844
3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278890
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 34200440
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 9278883
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
N-[4-[2-(2-nitroanilino)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9278900
3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278108

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide?
The IUPAC name of N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide (CID 9278940) is N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide.
What is the SMILES notation for N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide?
The canonical SMILES for N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide is CC(C)OCc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide?
The InChIKey is GOENZCQIQHTMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-14(2)26-13-15-7-9-16(10-8-15)19(23)21-12-11-20-17-5-3-4-6-18(17)22(24)25/h3-10,14,20H,11-13H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide?
N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide has a molecular weight of 357.41 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide is sourced from PubChem (CID 9278940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).