N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide

C21H24FN3O3 — CID 92514415

IUPACN-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C21H24FN3O3/c1-15(16-7-5-8-19(12-16)25(27)28)23(2)14-21(26)24(18-10-11-18)13-17-6-3-4-9-20(17)22/h3-9,12,15,18H,10-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyGGYAXABFSZXSED-HNNXBMFYSA-N
MW385.44 g/mol
LogP3.92
Rot. Bonds8

About N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide

N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide (PubChem CID 92514415) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
PubChem CID92514415
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC NameN-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C21H24FN3O3/c1-15(16-7-5-8-19(12-16)25(27)28)23(2)14-21(26)24(18-10-11-18)13-17-6-3-4-9-20(17)22/h3-9,12,15,18H,10-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyGGYAXABFSZXSED-HNNXBMFYSA-N
XLogP3.92
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808704
2-(2-chloro-4-nitrophenoxy)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide
CID 8587517
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 9490950
N-(3-chloro-4-fluorophenyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 46563808
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 24568213
1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine
CID 79117559
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103051
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 47011175
3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
CID 47032536
N-cyclopropyl-3-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]butanamide
CID 55925127
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide?
The IUPAC name of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide (CID 92514415) is N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide?
The canonical SMILES for N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide is C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)N(Cc1ccccc1F)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide?
The InChIKey is GGYAXABFSZXSED-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-15(16-7-5-8-19(12-16)25(27)28)23(2)14-21(26)24(18-10-11-18)13-17-6-3-4-9-20(17)22/h3-9,12,15,18H,10-11,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide?
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide has a molecular weight of 385.44 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide is sourced from PubChem (CID 92514415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).