N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide

C17H18ClN3O5 — CID 133438169

IUPACN-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O5/c1-26-16-5-3-12(18)9-14(16)20-17(23)6-7-19-13-8-11(10-22)2-4-15(13)21(24)25/h2-5,8-9,19,22H,6-7,10H2,1H3,(H,20,23)
InChIKeyKOANIOKEGYPCMK-UHFFFAOYSA-N
MW379.80 g/mol
LogP3.19
Rot. Bonds8

About N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide

N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide (PubChem CID 133438169) has the molecular formula C17H18ClN3O5 and a molecular weight of 379.80 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide
PubChem CID133438169
Molecular FormulaC17H18ClN3O5
Molecular Weight379.80 g/mol
Exact Mass379.09
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O5/c1-26-16-5-3-12(18)9-14(16)20-17(23)6-7-19-13-8-11(10-22)2-4-15(13)21(24)25/h2-5,8-9,19,22H,6-7,10H2,1H3,(H,20,23)
InChIKeyKOANIOKEGYPCMK-UHFFFAOYSA-N
XLogP3.19
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.19
H-Bond Donors ≤ 53
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

N-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-methylanilino)propanamide
CID 109038439
N-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 47877577
methyl 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109039100
3-(tert-butylamino)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 54928228
3-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)propanamide
CID 109038111
N-(5-chloro-2-methoxyphenyl)-3-[2-(4-chlorophenyl)ethylamino]propanamide
CID 109028066
N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-3-nitroanilino)acetamide
CID 26438803
3-(3-chloro-4-fluoroanilino)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 109038796
3-(5-chloro-2-methoxyanilino)-N-(2-methylphenyl)propanamide
CID 47824653
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
N-(5-chloro-2-methoxyphenyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406923
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide (CID 133438169) is N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide is COc1ccc(Cl)cc1NC(=O)CCNc1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide?
The InChIKey is KOANIOKEGYPCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5/c1-26-16-5-3-12(18)9-14(16)20-17(23)6-7-19-13-8-11(10-22)2-4-15(13)21(24)25/h2-5,8-9,19,22H,6-7,10H2,1H3,(H,20,23).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide?
N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide has a molecular weight of 379.80 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide is sourced from PubChem (CID 133438169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).