2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide

C14H21N3O4 — CID 110878707

IUPAC2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
SMILESCCCN(CCO)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C14H21N3O4/c1-4-7-16(8-9-18)14(19)12-10-11(17(20)21)5-6-13(12)15(2)3/h5-6,10,18H,4,7-9H2,1-3H3
InChIKeyDLFBZVYLUOPVQN-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.51
Rot. Bonds7

About 2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide

2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide (PubChem CID 110878707) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
PubChem CID110878707
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
SMILESCCCN(CCO)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C14H21N3O4/c1-4-7-16(8-9-18)14(19)12-10-11(17(20)21)5-6-13(12)15(2)3/h5-6,10,18H,4,7-9H2,1-3H3
InChIKeyDLFBZVYLUOPVQN-UHFFFAOYSA-N
XLogP1.51
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(dimethylamino)-5-nitro-N,N-dipropylbenzamide
CID 78798198
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 60747371
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
2-(ethylamino)-N,N-bis(2-hydroxyethyl)-5-nitrobenzamide
CID 62180083
2-amino-N-[2-(dimethylamino)ethyl]-5-nitro-N-propylbenzamide
CID 62161614
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
2-(dimethylamino)-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 47163635
2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94806475
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide
CID 115776617
2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 47099164
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide?
The IUPAC name of 2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide (CID 110878707) is 2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide.
What is the SMILES notation for 2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide?
The canonical SMILES for 2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide is CCCN(CCO)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of 2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide?
The InChIKey is DLFBZVYLUOPVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-7-16(8-9-18)14(19)12-10-11(17(20)21)5-6-13(12)15(2)3/h5-6,10,18H,4,7-9H2,1-3H3.
What are the key properties of 2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide?
2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide has a molecular weight of 295.34 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide is sourced from PubChem (CID 110878707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).