N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide

C16H21N5O3 — CID 119438077

IUPACN-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
SMILESCCNCc1cccc(NC(=O)CCn2cc([N+](=O)[O-])nc2C)c1
InChIInChI=1S/C16H21N5O3/c1-3-17-10-13-5-4-6-14(9-13)19-16(22)7-8-20-11-15(21(23)24)18-12(20)2/h4-6,9,11,17H,3,7-8,10H2,1-2H3,(H,19,22)
InChIKeyURPZIUMTTOCENX-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.24
Rot. Bonds8

About N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide

N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide (PubChem CID 119438077) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
PubChem CID119438077
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC NameN-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
SMILESCCNCc1cccc(NC(=O)CCn2cc([N+](=O)[O-])nc2C)c1
InChIInChI=1S/C16H21N5O3/c1-3-17-10-13-5-4-6-14(9-13)19-16(22)7-8-20-11-15(21(23)24)18-12(20)2/h4-6,9,11,17H,3,7-8,10H2,1-2H3,(H,19,22)
InChIKeyURPZIUMTTOCENX-UHFFFAOYSA-N
XLogP2.24
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(3-chlorophenyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48732615
3-(2-methyl-4-nitroimidazol-1-yl)-N-phenylpropanamide
CID 48732586
2,2-dimethyl-N-[3-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]phenyl]propanamide
CID 48732993
2-(2-methyl-4-nitroimidazol-1-yl)-N-phenylacetamide
CID 42644444
2-(2-methyl-4-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1153856
N-[1,2-bis(3-fluorophenyl)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 49011641
N-(3,4-dimethylphenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 777205
(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
CID 119370102
N-[3-(ethylaminomethyl)phenyl]-3-(4-sulfamoylpyrazol-1-yl)propanamide
CID 119438203
N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 5019372
2-[2-[3-(ethylaminomethyl)anilino]-2-oxoethyl]sulfanylacetamide
CID 119438522
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119644990

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide (CID 119438077) is N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide is CCNCc1cccc(NC(=O)CCn2cc([N+](=O)[O-])nc2C)c1.
What is the InChIKey of N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
The InChIKey is URPZIUMTTOCENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-3-17-10-13-5-4-6-14(9-13)19-16(22)7-8-20-11-15(21(23)24)18-12(20)2/h4-6,9,11,17H,3,7-8,10H2,1-2H3,(H,19,22).
What are the key properties of N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide has a molecular weight of 331.38 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylaminomethyl)phenyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 119438077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).