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

C27H53NO4 — CID 169158753

IUPACethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen
SMILESCC.CC(C)OCC1CCC(COCCCC(=O)NC2CCC(C(=O)C(C)C)CC2)CC1.[H][H]
InChIInChI=1S/C25H45NO4.C2H6.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;1-2;/h18-23H,5-17H2,1-4H3,(H,26,27);1-2H3;1H
InChIKeyCPJGGZLOTPQPIT-UHFFFAOYSA-N
MW455.72 g/mol
LogP6.19
Rot. Bonds12

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

ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen (PubChem CID 169158753) has the molecular formula C27H53NO4 and a molecular weight of 455.72 g/mol. Its IUPAC name is ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen
PubChem CID169158753
Molecular FormulaC27H53NO4
Molecular Weight455.72 g/mol
Exact Mass455.40
IUPAC Nameethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen
SMILESCC.CC(C)OCC1CCC(COCCCC(=O)NC2CCC(C(=O)C(C)C)CC2)CC1.[H][H]
InChIInChI=1S/C25H45NO4.C2H6.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;1-2;/h18-23H,5-17H2,1-4H3,(H,26,27);1-2H3;1H
InChIKeyCPJGGZLOTPQPIT-UHFFFAOYSA-N
XLogP6.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.72
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2,2-dimethyl-N-[4-[[4-[[2-[4-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]acetyl]amino]cyclohexyl]methyl]cyclohexyl]propanamide
CID 143871873
(4-Acetylcyclohexyl)methyl 4-acetamidocyclohexane-1-carboxylate
CID 145839728
3,4-dimethyl-N-(4-propan-2-yloxycyclohexyl)cyclohexane-1-carboxamide
CID 145839976
N-[(1R)-2-(3-ethoxycyclohexyl)cyclopropyl]-3-methoxy-4-methylcyclohexane-1-carboxamide
CID 154607690
4-(2-methylbutoxymethyl)-N-(7-methyl-6-oxooctyl)cyclohexane-1-carboxamide;molecular hydrogen
CID 156820216
N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide;molecular hydrogen
CID 156820554
N-(7-methyl-6-oxooctyl)-4-(2-methylpropoxymethyl)cyclohexane-1-carboxamide
CID 156820555
N-[4-(2-methylpropanoyl)cyclohexyl]-3-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]propanamide;molecular hydrogen
CID 167463977
N-[4-(2-methylpropanoyl)cyclohexyl]-3-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]propanamide
CID 167463978
4-(4-ethoxycyclohexyl)oxy-N-[4-(2-methylpropanoyl)cyclohexyl]butanamide;molecular hydrogen
CID 167464017
4-(4-ethoxycyclohexyl)oxy-N-[4-(2-methylpropanoyl)cyclohexyl]butanamide
CID 167464018
N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen
CID 167464023

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen?
The IUPAC name of ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen (CID 169158753) is ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen.
What is the SMILES notation for ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen?
The canonical SMILES for ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen is CC.CC(C)OCC1CCC(COCCCC(=O)NC2CCC(C(=O)C(C)C)CC2)CC1.[H][H].
What is the InChIKey of ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen?
The InChIKey is CPJGGZLOTPQPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO4.C2H6.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;1-2;/h18-23H,5-17H2,1-4H3,(H,26,27);1-2H3;1H.
What are the key properties of ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen?
ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen has a molecular weight of 455.72 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen is sourced from PubChem (CID 169158753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).