4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide

C21H27N3O5 — CID 43017364

IUPAC4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide
SMILESCCCOc1ccc(C(C)NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1OCCC
InChIInChI=1S/C21H27N3O5/c1-4-10-28-19-9-7-15(13-20(19)29-11-5-2)14(3)23-21(25)16-6-8-17(22)18(12-16)24(26)27/h6-9,12-14H,4-5,10-11,22H2,1-3H3,(H,23,25)
InChIKeyKKGOXEMYZVHLAT-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.25
Rot. Bonds10

About 4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide

4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide (PubChem CID 43017364) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide
PubChem CID43017364
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide
SMILESCCCOc1ccc(C(C)NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1OCCC
InChIInChI=1S/C21H27N3O5/c1-4-10-28-19-9-7-15(13-20(19)29-11-5-2)14(3)23-21(25)16-6-8-17(22)18(12-16)24(26)27/h6-9,12-14H,4-5,10-11,22H2,1-3H3,(H,23,25)
InChIKeyKKGOXEMYZVHLAT-UHFFFAOYSA-N
XLogP4.25
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865
4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide
CID 55785915
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide
CID 55785975
4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 61355560
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 35065979
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 94048963
2-[(3-amino-4-propoxybenzoyl)amino]butanoic acid
CID 110496617
3-ethoxy-4-propoxy-N-[(1R)-1-(3-sulfamoylphenyl)ethyl]benzamide
CID 26011119

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide (CID 43017364) is 4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide is CCCOc1ccc(C(C)NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1OCCC.
What is the InChIKey of 4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is KKGOXEMYZVHLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-4-10-28-19-9-7-15(13-20(19)29-11-5-2)14(3)23-21(25)16-6-8-17(22)18(12-16)24(26)27/h6-9,12-14H,4-5,10-11,22H2,1-3H3,(H,23,25).
What are the key properties of 4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide?
4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 401.46 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 43017364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).