N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide

C24H32N4O5 — CID 70040612

IUPACN-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
SMILESCC(C)C1C(C)CCCC1OCC(=O)Nc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cn1
InChIInChI=1S/C24H32N4O5/c1-15(2)24-16(3)5-4-6-21(24)33-14-23(30)27-22-10-7-18(13-26-22)25-12-17-11-19(28(31)32)8-9-20(17)29/h7-11,13,15-16,21,24-25,29H,4-6,12,14H2,1-3H3,(H,26,27,30)
InChIKeyPDKVOUVVBNHPPB-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.72
Rot. Bonds9

About N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide

N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide (PubChem CID 70040612) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide.

Molecular Properties

Compound NameN-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
PubChem CID70040612
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC NameN-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
SMILESCC(C)C1C(C)CCCC1OCC(=O)Nc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cn1
InChIInChI=1S/C24H32N4O5/c1-15(2)24-16(3)5-4-6-21(24)33-14-23(30)27-22-10-7-18(13-26-22)25-12-17-11-19(28(31)32)8-9-20(17)29/h7-11,13,15-16,21,24-25,29H,4-6,12,14H2,1-3H3,(H,26,27,30)
InChIKeyPDKVOUVVBNHPPB-UHFFFAOYSA-N
XLogP4.72
TPSA126.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

N-(4-hydroxy-3-nitrophenyl)-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 99718479
methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate
CID 70039125
2-hydroxy-5-[(2-hydroxy-5-nitrophenyl)methylamino]benzoic acid
CID 174571987
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
2-(2-hydroxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 10038657
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride
CID 115614594
3-[(2-hydroxy-5-nitrophenyl)methylamino]-N-methoxybenzamide
CID 142621755
N-[5-[(2-methylphenyl)methylamino]-2-pyridinyl]cyclobutanecarboxamide
CID 113026538
N-[5-[(2-methoxyphenyl)methylamino]-2-pyridinyl]cyclobutanecarboxamide
CID 113027369
1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide?
The IUPAC name of N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide (CID 70040612) is N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide.
What is the SMILES notation for N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide?
The canonical SMILES for N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide is CC(C)C1C(C)CCCC1OCC(=O)Nc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cn1.
What is the InChIKey of N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide?
The InChIKey is PDKVOUVVBNHPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-15(2)24-16(3)5-4-6-21(24)33-14-23(30)27-22-10-7-18(13-26-22)25-12-17-11-19(28(31)32)8-9-20(17)29/h7-11,13,15-16,21,24-25,29H,4-6,12,14H2,1-3H3,(H,26,27,30).
What are the key properties of N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide?
N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide has a molecular weight of 456.54 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide is sourced from PubChem (CID 70040612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).