N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide

C18H21N3O3 — CID 120887038

IUPACN-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide
SMILESCc1cc(C(=O)N(CCN)CCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3/c1-14-13-16(7-8-17(14)21(23)24)18(22)20(12-10-19)11-9-15-5-3-2-4-6-15/h2-8,13H,9-12,19H2,1H3
InChIKeyMJXRRJAYBFLRFC-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.55
Rot. Bonds7

About N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide

N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide (PubChem CID 120887038) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide
PubChem CID120887038
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide
SMILESCc1cc(C(=O)N(CCN)CCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3/c1-14-13-16(7-8-17(14)21(23)24)18(22)20(12-10-19)11-9-15-5-3-2-4-6-15/h2-8,13H,9-12,19H2,1H3
InChIKeyMJXRRJAYBFLRFC-UHFFFAOYSA-N
XLogP2.55
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide
CID 120884384
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide
CID 18206620
N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884383
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
3-methyl-4-nitro-N-phenylbenzohydrazide
CID 54532028
N-(2-aminoethyl)-5-nitro-N-(2-phenylethyl)thiophene-3-carboxamide;hydrochloride
CID 120884559
4-acetyl-N-(2-aminoethyl)-N-(2-phenylethyl)benzamide;hydrochloride
CID 120885633
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
CID 60656043
3-N-(2-aminoethyl)-1-N,1-N-dimethyl-3-N-(2-phenylethyl)benzene-1,3-dicarboxamide;hydrochloride
CID 120885749
4-N-(2-aminoethyl)-1-N-ethyl-4-N-(2-phenylethyl)-1-N-propylbenzene-1,4-dicarboxamide
CID 120884506
N-(2-aminoethyl)-3,5-dimethoxy-4-methyl-N-(2-phenylethyl)benzamide
CID 120884398

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide?
The IUPAC name of N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide (CID 120887038) is N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide is Cc1cc(C(=O)N(CCN)CCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide?
The InChIKey is MJXRRJAYBFLRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-14-13-16(7-8-17(14)21(23)24)18(22)20(12-10-19)11-9-15-5-3-2-4-6-15/h2-8,13H,9-12,19H2,1H3.
What are the key properties of N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide?
N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide has a molecular weight of 327.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 120887038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).