4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide

C18H20ClN3O3 — CID 16889873

IUPAC4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
SMILESCN(C)c1ccc(CCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20ClN3O3/c1-21(2)15-8-5-13(6-9-15)4-3-11-20-18(23)14-7-10-16(19)17(12-14)22(24)25/h5-10,12H,3-4,11H2,1-2H3,(H,20,23)
InChIKeyFXSBINSNBHPTJY-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.68
Rot. Bonds7

About 4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide

4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide (PubChem CID 16889873) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
PubChem CID16889873
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
SMILESCN(C)c1ccc(CCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20ClN3O3/c1-21(2)15-8-5-13(6-9-15)4-3-11-20-18(23)14-7-10-16(19)17(12-14)22(24)25/h5-10,12H,3-4,11H2,1-2H3,(H,20,23)
InChIKeyFXSBINSNBHPTJY-UHFFFAOYSA-N
XLogP3.68
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide
CID 16889953
3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889854
4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide
CID 43956043
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 874387
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
CID 99997878
tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
CID 8699198
4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
CID 9048961
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide (CID 16889873) is 4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide is CN(C)c1ccc(CCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide?
The InChIKey is FXSBINSNBHPTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-21(2)15-8-5-13(6-9-15)4-3-11-20-18(23)14-7-10-16(19)17(12-14)22(24)25/h5-10,12H,3-4,11H2,1-2H3,(H,20,23).
What are the key properties of 4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide?
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide has a molecular weight of 361.83 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide is sourced from PubChem (CID 16889873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).