N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide

C30H44N6O6 — CID 157296128

IUPACN-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide
SMILESCC(=O)N(C)c1ccc(NCC2CCOCC2)c(N)c1.CC(=O)N(C)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4.C15H23N3O2/c1-11(19)17(2)13-3-4-14(15(9-13)18(20)21)16-10-12-5-7-22-8-6-12;1-11(19)18(2)13-3-4-15(14(16)9-13)17-10-12-5-7-20-8-6-12/h3-4,9,12,16H,5-8,10H2,1-2H3;3-4,9,12,17H,5-8,10,16H2,1-2H3
InChIKeyBBJDDAZCFHAHAZ-UHFFFAOYSA-N
MW584.72 g/mol
LogP4.51
Rot. Bonds9

About N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide

N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide (PubChem CID 157296128) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide
PubChem CID157296128
Molecular FormulaC30H44N6O6
Molecular Weight584.72 g/mol
Exact Mass584.33
IUPAC NameN-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide
SMILESCC(=O)N(C)c1ccc(NCC2CCOCC2)c(N)c1.CC(=O)N(C)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4.C15H23N3O2/c1-11(19)17(2)13-3-4-14(15(9-13)18(20)21)16-10-12-5-7-22-8-6-12;1-11(19)18(2)13-3-4-15(14(16)9-13)17-10-12-5-7-20-8-6-12/h3-4,9,12,16H,5-8,10H2,1-2H3;3-4,9,12,17H,5-8,10,16H2,1-2H3
InChIKeyBBJDDAZCFHAHAZ-UHFFFAOYSA-N
XLogP4.51
TPSA152.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N,N-dimethyl-4-(oxan-4-ylmethylamino)benzamide
CID 82989654
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
CID 68840729
ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
CID 153397624
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide
CID 161281504
3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 86612462
[4-[acetyl(methyl)amino]-2-nitrophenyl]carbamic acid
CID 21455151
3-amino-N-ethyl-4-(oxan-4-ylmethylamino)benzamide
CID 83000421
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide?
The IUPAC name of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide (CID 157296128) is N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide.
What is the SMILES notation for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide?
The canonical SMILES for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide is CC(=O)N(C)c1ccc(NCC2CCOCC2)c(N)c1.CC(=O)N(C)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide?
The InChIKey is BBJDDAZCFHAHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4.C15H23N3O2/c1-11(19)17(2)13-3-4-14(15(9-13)18(20)21)16-10-12-5-7-22-8-6-12;1-11(19)18(2)13-3-4-15(14(16)9-13)17-10-12-5-7-20-8-6-12/h3-4,9,12,16H,5-8,10H2,1-2H3;3-4,9,12,17H,5-8,10,16H2,1-2H3.
What are the key properties of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide?
N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide has a molecular weight of 584.72 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide is sourced from PubChem (CID 157296128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).