[4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate

C18H22N4O5 — CID 25050119

IUPAC[4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate
SMILESCNC(CCOc1ccnc([N+](=O)[O-])c1)c1ccc(OC(=O)N(C)C)cc1
InChIInChI=1S/C18H22N4O5/c1-19-16(9-11-26-15-8-10-20-17(12-15)22(24)25)13-4-6-14(7-5-13)27-18(23)21(2)3/h4-8,10,12,16,19H,9,11H2,1-3H3
InChIKeySYGQMCNVDAAFGY-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.78
Rot. Bonds8

About [4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate

[4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate (PubChem CID 25050119) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is [4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate
PubChem CID25050119
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name[4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate
SMILESCNC(CCOc1ccnc([N+](=O)[O-])c1)c1ccc(OC(=O)N(C)C)cc1
InChIInChI=1S/C18H22N4O5/c1-19-16(9-11-26-15-8-10-20-17(12-15)22(24)25)13-4-6-14(7-5-13)27-18(23)21(2)3/h4-8,10,12,16,19H,9,11H2,1-3H3
InChIKeySYGQMCNVDAAFGY-UHFFFAOYSA-N
XLogP2.78
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818703
[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
CID 68819436
[4-[1-(methylamino)-3-phenoxypropyl]phenyl] N,N-dimethylcarbamate
CID 25050115
[4-[(1R)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68822128
[4-[(1S)-3-(3,4-difluorophenoxy)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68819435
[3-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate
CID 68818905
[2-methyl-4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68818934
[(1S)-1-[4-(dimethylcarbamoyloxy)phenyl]-3-(4-nitrophenoxy)propyl]-methylazanium chloride
CID 11004123
[4-[(1R)-1-(methylamino)-3-(4-methylphenyl)sulfanylpropyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 139959807
[4-[3-(N-acetyl-3-fluoroanilino)-1-(methylamino)propyl]phenyl] N,N-dimethylcarbamate
CID 139959789
3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid
CID 69347342
[1-[3-(dimethylcarbamoyloxy)phenyl]-3-(4-fluorophenoxy)propyl]carbamic acid
CID 68821193

Frequently Asked Questions

What is the IUPAC name of [4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate (CID 25050119) is [4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate is CNC(CCOc1ccnc([N+](=O)[O-])c1)c1ccc(OC(=O)N(C)C)cc1.
What is the InChIKey of [4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is SYGQMCNVDAAFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-19-16(9-11-26-15-8-10-20-17(12-15)22(24)25)13-4-6-14(7-5-13)27-18(23)21(2)3/h4-8,10,12,16,19H,9,11H2,1-3H3.
What are the key properties of [4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate?
[4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 374.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(methylamino)-3-[(2-nitro-4-pyridinyl)oxy]propyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 25050119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).