N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide

C19H22ClN3O5 — CID 55891492

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide
SMILESCCOc1c(Cl)cc(CNC(=O)CCNc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H22ClN3O5/c1-3-28-19-14(20)10-13(11-17(19)27-2)12-22-18(24)8-9-21-15-6-4-5-7-16(15)23(25)26/h4-7,10-11,21H,3,8-9,12H2,1-2H3,(H,22,24)
InChIKeyWITXNQWVVAYORY-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.77
Rot. Bonds10

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide (PubChem CID 55891492) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide
PubChem CID55891492
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide
SMILESCCOc1c(Cl)cc(CNC(=O)CCNc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H22ClN3O5/c1-3-28-19-14(20)10-13(11-17(19)27-2)12-22-18(24)8-9-21-15-6-4-5-7-16(15)23(25)26/h4-7,10-11,21H,3,8-9,12H2,1-2H3,(H,22,24)
InChIKeyWITXNQWVVAYORY-UHFFFAOYSA-N
XLogP3.77
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.77
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

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
CID 55408654
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide
CID 47063327
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119731406
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 55892007
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 16961898
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4722308
3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278604
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide (CID 55891492) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide is CCOc1c(Cl)cc(CNC(=O)CCNc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide?
The InChIKey is WITXNQWVVAYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-3-28-19-14(20)10-13(11-17(19)27-2)12-22-18(24)8-9-21-15-6-4-5-7-16(15)23(25)26/h4-7,10-11,21H,3,8-9,12H2,1-2H3,(H,22,24).
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide has a molecular weight of 407.85 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 55891492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).