N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen

C25H47NO4 — CID 167464023

IUPACN-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen
SMILESCC(C)OCC1CCC(COCCCC(=O)NC2CCC(C(=O)C(C)C)CC2)CC1.[H][H]
InChIInChI=1S/C25H45NO4.H2/c1-18(2)25(28)22-11-13-23(14-12-22)26-24(27)6-5-15-29-16-20-7-9-21(10-8-20)17-30-19(3)4;/h18-23H,5-17H2,1-4H3,(H,26,27);1H
InChIKeyHUGLQTSZFTZAAZ-UHFFFAOYSA-N
MW425.65 g/mol
LogP5.16
Rot. Bonds12

About N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen

N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen (PubChem CID 167464023) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen
PubChem CID167464023
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC NameN-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen
SMILESCC(C)OCC1CCC(COCCCC(=O)NC2CCC(C(=O)C(C)C)CC2)CC1.[H][H]
InChIInChI=1S/C25H45NO4.H2/c1-18(2)25(28)22-11-13-23(14-12-22)26-24(27)6-5-15-29-16-20-7-9-21(10-8-20)17-30-19(3)4;/h18-23H,5-17H2,1-4H3,(H,26,27);1H
InChIKeyHUGLQTSZFTZAAZ-UHFFFAOYSA-N
XLogP5.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen?
The IUPAC name of N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen (CID 167464023) is N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen.
What is the SMILES notation for N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen?
The canonical SMILES for N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen is CC(C)OCC1CCC(COCCCC(=O)NC2CCC(C(=O)C(C)C)CC2)CC1.[H][H].
What is the InChIKey of N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen?
The InChIKey is HUGLQTSZFTZAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO4.H2/c1-18(2)25(28)22-11-13-23(14-12-22)26-24(27)6-5-15-29-16-20-7-9-21(10-8-20)17-30-19(3)4;/h18-23H,5-17H2,1-4H3,(H,26,27);1H.
What are the key properties of N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen?
N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen has a molecular weight of 425.65 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen is sourced from PubChem (CID 167464023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).