N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide

C18H19ClN2O5 — CID 7324538

IUPACN-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
SMILESCc1cc(OC[C@H](O)CN(C)C(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C18H19ClN2O5/c1-12-9-16(7-8-17(12)19)26-11-15(22)10-20(2)18(23)13-3-5-14(6-4-13)21(24)25/h3-9,15,22H,10-11H2,1-2H3/t15-/m1/s1
InChIKeyPOGRXKAFXCHONL-OAHLLOKOSA-N
MW378.81 g/mol
LogP3.07
Rot. Bonds7

About N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide

N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide (PubChem CID 7324538) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
PubChem CID7324538
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC NameN-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
SMILESCc1cc(OC[C@H](O)CN(C)C(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C18H19ClN2O5/c1-12-9-16(7-8-17(12)19)26-11-15(22)10-20(2)18(23)13-3-5-14(6-4-13)21(24)25/h3-9,15,22H,10-11H2,1-2H3/t15-/m1/s1
InChIKeyPOGRXKAFXCHONL-OAHLLOKOSA-N
XLogP3.07
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.07
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

N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324318
[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 7329616
[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-methylsulfamic acid
CID 2849083
N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-2-phenoxypropanamide
CID 23724236
(2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 68951481
N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
CID 47077336
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 7318104
2-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 883750
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide
CID 3737830
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
1-[2-(2,6-dichloroanilino)ethyl-methylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 110168545

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide (CID 7324538) is N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide is Cc1cc(OC[C@H](O)CN(C)C(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl.
What is the InChIKey of N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide?
The InChIKey is POGRXKAFXCHONL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-12-9-16(7-8-17(12)19)26-11-15(22)10-20(2)18(23)13-3-5-14(6-4-13)21(24)25/h3-9,15,22H,10-11H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide?
N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide has a molecular weight of 378.81 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 7324538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).