2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide

C21H27N3O5 — CID 55913967

IUPAC2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide
SMILESCCCOc1ccc(C(C)NC(C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O5/c1-5-12-29-19-11-10-16(13-20(19)28-4)14(2)22-15(3)21(25)23-17-8-6-7-9-18(17)24(26)27/h6-11,13-15,22H,5,12H2,1-4H3,(H,23,25)
InChIKeyBEACFJZNGULRFV-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.07
Rot. Bonds10

About 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide

2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide (PubChem CID 55913967) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide
PubChem CID55913967
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide
SMILESCCCOc1ccc(C(C)NC(C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O5/c1-5-12-29-19-11-10-16(13-20(19)28-4)14(2)22-15(3)21(25)23-17-8-6-7-9-18(17)24(26)27/h6-11,13-15,22H,5,12H2,1-4H3,(H,23,25)
InChIKeyBEACFJZNGULRFV-UHFFFAOYSA-N
XLogP4.07
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.07
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

2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide
CID 55914990
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-nitrobenzamide
CID 46657865
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 8515183
1-(2-nitrophenyl)-3-propoxyurea
CID 5118634
4-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]-3-nitrobenzamide
CID 43017364
4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide
CID 55785915
2-iodo-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-5-nitrobenzamide
CID 55785975
4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline
CID 55830532
2-[3-fluoro-4-(2-methoxyphenoxy)anilino]-N-(2-nitrophenyl)propanamide
CID 60583006
2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol
CID 60506217
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 9349371
2-(4-ethoxyphenoxy)-N-(2-nitrophenyl)propanamide
CID 53267271

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide?
The IUPAC name of 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide (CID 55913967) is 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide is CCCOc1ccc(C(C)NC(C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide?
The InChIKey is BEACFJZNGULRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-5-12-29-19-11-10-16(13-20(19)28-4)14(2)22-15(3)21(25)23-17-8-6-7-9-18(17)24(26)27/h6-11,13-15,22H,5,12H2,1-4H3,(H,23,25).
What are the key properties of 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide?
2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide has a molecular weight of 401.46 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 55913967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).