N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide

C22H26N2O5 — CID 60599997

IUPACN-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide
SMILESCC1CCCC(OCc2cccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2)C1
InChIInChI=1S/C22H26N2O5/c1-16-4-2-7-21(12-16)28-14-17-5-3-6-18(13-17)23-22(25)15-29-20-10-8-19(9-11-20)24(26)27/h3,5-6,8-11,13,16,21H,2,4,7,12,14-15H2,1H3,(H,23,25)
InChIKeyXPKIOTVOJXIVQN-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.71
Rot. Bonds8

About N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide

N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 60599997) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide
PubChem CID60599997
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide
SMILESCC1CCCC(OCc2cccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2)C1
InChIInChI=1S/C22H26N2O5/c1-16-4-2-7-21(12-16)28-14-17-5-3-6-18(13-17)23-22(25)15-29-20-10-8-19(9-11-20)24(26)27/h3,5-6,8-11,13,16,21H,2,4,7,12,14-15H2,1H3,(H,23,25)
InChIKeyXPKIOTVOJXIVQN-UHFFFAOYSA-N
XLogP4.71
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.71
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

2-hydroxy-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 75437260
N-(3-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632103
2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 60599967
2-(cyclopropylmethylamino)-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 119754463
N-[3-(hydroxymethyl)phenyl]-2-[(1S,3R)-3-methylcyclohexyl]oxyacetamide
CID 97249076
5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 60614214
4-amino-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]pentanamide;hydrochloride
CID 120561478
4-amino-3-methoxy-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]butanamide
CID 120590544
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide
CID 71883147
N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 52703092
N-(3-fluorophenyl)-2-(4-nitrophenoxy)acetamide
CID 802614

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide (CID 60599997) is N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide is CC1CCCC(OCc2cccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2)C1.
What is the InChIKey of N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is XPKIOTVOJXIVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-16-4-2-7-21(12-16)28-14-17-5-3-6-18(13-17)23-22(25)15-29-20-10-8-19(9-11-20)24(26)27/h3,5-6,8-11,13,16,21H,2,4,7,12,14-15H2,1H3,(H,23,25).
What are the key properties of N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide?
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 398.46 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 60599997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).