N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide

C18H19F2N3O4 — CID 51328603

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19F2N3O4/c1-22(12-13-6-8-14(9-7-13)27-18(19)20)17(24)10-11-21-15-4-2-3-5-16(15)23(25)26/h2-9,18,21H,10-12H2,1H3
InChIKeyPODPMCCCIQHDKQ-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.66
Rot. Bonds9

About N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide

N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide (PubChem CID 51328603) has the molecular formula C18H19F2N3O4 and a molecular weight of 379.36 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide
PubChem CID51328603
Molecular FormulaC18H19F2N3O4
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19F2N3O4/c1-22(12-13-6-8-14(9-7-13)27-18(19)20)17(24)10-11-21-15-4-2-3-5-16(15)23(25)26/h2-9,18,21H,10-12H2,1H3
InChIKeyPODPMCCCIQHDKQ-UHFFFAOYSA-N
XLogP3.66
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.66
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

3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(ethylamino)-N-methylpropanamide
CID 62834915
N-benzyl-3-(2-nitroanilino)-N-propan-2-ylpropanamide
CID 24628021
3-(benzenesulfonamido)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 31238693
N-[4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-4-oxobutyl]benzamide
CID 39758265
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 55206157
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea
CID 17408467
3-[4-(difluoromethoxy)phenyl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 78848081
3-(difluoromethoxy)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278108
[4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8517269
N-[(4-bromophenyl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylpropanamide
CID 78848085
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55643441

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide (CID 51328603) is N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide is CN(Cc1ccc(OC(F)F)cc1)C(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide?
The InChIKey is PODPMCCCIQHDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4/c1-22(12-13-6-8-14(9-7-13)27-18(19)20)17(24)10-11-21-15-4-2-3-5-16(15)23(25)26/h2-9,18,21H,10-12H2,1H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide has a molecular weight of 379.36 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 51328603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).