N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide

C19H21N5O4 — CID 154783912

IUPACN-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide
SMILESCOc1cc(CC(=O)N(C)CCN(C)c2ccc(C#N)cc2[N+](=O)[O-])ccn1
InChIInChI=1S/C19H21N5O4/c1-22(16-5-4-15(13-20)10-17(16)24(26)27)8-9-23(2)19(25)12-14-6-7-21-18(11-14)28-3/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyYDOJXQJUTJVQCJ-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.01
Rot. Bonds8

About N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide

N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide (PubChem CID 154783912) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide
PubChem CID154783912
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC NameN-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide
SMILESCOc1cc(CC(=O)N(C)CCN(C)c2ccc(C#N)cc2[N+](=O)[O-])ccn1
InChIInChI=1S/C19H21N5O4/c1-22(16-5-4-15(13-20)10-17(16)24(26)27)8-9-23(2)19(25)12-14-6-7-21-18(11-14)28-3/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyYDOJXQJUTJVQCJ-UHFFFAOYSA-N
XLogP2.01
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
CID 78795191
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
CID 54979294
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
CID 16796293
N-[(2-methoxy-4-pyridinyl)methyl]-2-(2-nitrophenyl)acetamide
CID 18155549
2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123834
2-methoxypyridine-4-carbonitrile;(2-methoxy-4-pyridinyl)methanamine
CID 158826135
4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
CID 62980818
ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
CID 104714079

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide?
The IUPAC name of N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide (CID 154783912) is N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide.
What is the SMILES notation for N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide?
The canonical SMILES for N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide is COc1cc(CC(=O)N(C)CCN(C)c2ccc(C#N)cc2[N+](=O)[O-])ccn1.
What is the InChIKey of N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide?
The InChIKey is YDOJXQJUTJVQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-22(16-5-4-15(13-20)10-17(16)24(26)27)8-9-23(2)19(25)12-14-6-7-21-18(11-14)28-3/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide?
N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide has a molecular weight of 383.41 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyano-N-methyl-2-nitroanilino)ethyl]-2-(2-methoxy-4-pyridinyl)-N-methylacetamide is sourced from PubChem (CID 154783912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).