2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide

C16H25N3O4 — CID 87015074

IUPAC2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(CCC)Cc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O4/c1-4-8-17-16(20)12-18(9-5-2)11-13-6-7-15(23-3)14(10-13)19(21)22/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,17,20)
InChIKeyFUZCIAKCSFOBJR-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.34
Rot. Bonds10

About 2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide

2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide (PubChem CID 87015074) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide
PubChem CID87015074
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(CCC)Cc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O4/c1-4-8-17-16(20)12-18(9-5-2)11-13-6-7-15(23-3)14(10-13)19(21)22/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,17,20)
InChIKeyFUZCIAKCSFOBJR-UHFFFAOYSA-N
XLogP2.34
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(3-fluoro-4-methoxyphenyl)methyl-propylamino]-N-propylacetamide
CID 87015047
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
2-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-propylacetamide
CID 65344306
2-[(3-cyano-4-methoxyphenyl)methyl-propylamino]-N-methylacetamide
CID 65343735
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-N-propylacetamide
CID 60670069
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide (CID 87015074) is 2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide is CCCNC(=O)CN(CCC)Cc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide?
The InChIKey is FUZCIAKCSFOBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-4-8-17-16(20)12-18(9-5-2)11-13-6-7-15(23-3)14(10-13)19(21)22/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,17,20).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide?
2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide has a molecular weight of 323.39 g/mol, XLogP of 2.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide is sourced from PubChem (CID 87015074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).