N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide

C16H18ClN3O4 — CID 119107890

IUPACN-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide
SMILESCC(=O)NCCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C16H18ClN3O4/c1-11(21)19-8-2-7-18-10-13-4-6-16(24-13)14-5-3-12(20(22)23)9-15(14)17/h3-6,9,18H,2,7-8,10H2,1H3,(H,19,21)
InChIKeyURROKKIFQIHCPA-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.12
Rot. Bonds8

About N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide

N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide (PubChem CID 119107890) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide
PubChem CID119107890
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC NameN-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide
SMILESCC(=O)NCCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C16H18ClN3O4/c1-11(21)19-8-2-7-18-10-13-4-6-16(24-13)14-5-3-12(20(22)23)9-15(14)17/h3-6,9,18H,2,7-8,10H2,1H3,(H,19,21)
InChIKeyURROKKIFQIHCPA-UHFFFAOYSA-N
XLogP3.12
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide
CID 119108321
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
CID 119107664
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine
CID 119108081
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-ethoxyethanamine
CID 119108100
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 119107685
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 119125395
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 119107862
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 122044068
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine
CID 119107901
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17056447
1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
CID 63085115
N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride
CID 17213061

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide?
The IUPAC name of N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide (CID 119107890) is N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide.
What is the SMILES notation for N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide?
The canonical SMILES for N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide is CC(=O)NCCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide?
The InChIKey is URROKKIFQIHCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-11(21)19-8-2-7-18-10-13-4-6-16(24-13)14-5-3-12(20(22)23)9-15(14)17/h3-6,9,18H,2,7-8,10H2,1H3,(H,19,21).
What are the key properties of N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide?
N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide has a molecular weight of 351.79 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide is sourced from PubChem (CID 119107890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).