N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide

C18H20ClN3O4 — CID 51168198

IUPACN-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)C(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H20ClN3O4/c1-12(21(2)11-13-4-7-15(26-3)8-5-13)18(23)20-17-10-14(22(24)25)6-9-16(17)19/h4-10,12H,11H2,1-3H3,(H,20,23)
InChIKeyVVEBCVRQJQBTBE-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.72
Rot. Bonds7

About N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide

N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide (PubChem CID 51168198) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
PubChem CID51168198
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)C(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H20ClN3O4/c1-12(21(2)11-13-4-7-15(26-3)8-5-13)18(23)20-17-10-14(22(24)25)6-9-16(17)19/h4-10,12H,11H2,1-3H3,(H,20,23)
InChIKeyVVEBCVRQJQBTBE-UHFFFAOYSA-N
XLogP3.72
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.72
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

(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2657422
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
N-(2-chloro-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168197
3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea
CID 9284049
N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
CID 55558194
2-bromo-N-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
CID 20660513
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 41093919
(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9295189
(2R)-N-(2-chloro-5-nitrophenyl)-2-(3-methoxyanilino)propanamide
CID 7830357
1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea
CID 8771421
(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 2656706

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide (CID 51168198) is N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide is COc1ccc(CN(C)C(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide?
The InChIKey is VVEBCVRQJQBTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-12(21(2)11-13-4-7-15(26-3)8-5-13)18(23)20-17-10-14(22(24)25)6-9-16(17)19/h4-10,12H,11H2,1-3H3,(H,20,23).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide?
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide has a molecular weight of 377.83 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 51168198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).