2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide

C21H38N2O5 — CID 169158396

IUPAC2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
SMILESCC(C)C(=O)NCCOCCOCCC(=O)NC1CCC(C(=O)C(C)C)CC1
InChIInChI=1S/C21H38N2O5/c1-15(2)20(25)17-5-7-18(8-6-17)23-19(24)9-11-27-13-14-28-12-10-22-21(26)16(3)4/h15-18H,5-14H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyNTXNMIGELVBOIP-UHFFFAOYSA-N
MW398.54 g/mol
LogP2.08
Rot. Bonds13

About 2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide

2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide (PubChem CID 169158396) has the molecular formula C21H38N2O5 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
PubChem CID169158396
Molecular FormulaC21H38N2O5
Molecular Weight398.54 g/mol
Exact Mass398.28
IUPAC Name2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
SMILESCC(C)C(=O)NCCOCCOCCC(=O)NC1CCC(C(=O)C(C)C)CC1
InChIInChI=1S/C21H38N2O5/c1-15(2)20(25)17-5-7-18(8-6-17)23-19(24)9-11-27-13-14-28-12-10-22-21(26)16(3)4/h15-18H,5-14H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyNTXNMIGELVBOIP-UHFFFAOYSA-N
XLogP2.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
CID 177357226
N-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethyl]butanamide
CID 169159425
3-[2-[(2-methoxyacetyl)amino]ethoxy]-N-[4-(2-methylpropanoyl)cyclohexyl]propanamide
CID 178082713
3-ethoxy-N-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethyl]propanamide;molecular hydrogen
CID 169159088
molecular hydrogen;3-[2-[2-(propanoylamino)ethoxy]ethoxy]-N-(4-propanoylcyclohexyl)propanamide
CID 169159539
N-[3-(2-methylpropanoyl)cyclobutyl]-3-[2-(3-propan-2-yloxypropanoylamino)ethoxy]propanamide;molecular hydrogen
CID 167464240
N-[4-(2-methylpropanoyl)cyclohexyl]-4-[3-(2-methylpropoxy)propoxy]butanamide;molecular hydrogen
CID 167464298
N-[4-(2-methylpropanoyl)cyclohexyl]-3-(4-propan-2-yloxycyclohexyl)oxypropanamide
CID 169158788
ethane;4-[3-(2-ethoxyethoxy)propanoylamino]-N-(3-methyl-2-oxobutyl)cyclohexane-1-carboxamide
CID 177357306
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide
CID 139476083
4-(4-acetamidocyclohexyl)oxy-N-[4-(2-methylpropanoyl)cyclohexyl]butanamide
CID 169158725
N-[2-oxo-2-[(4-propanoylcyclohexyl)amino]ethyl]-3-(2-propan-2-yloxyethoxy)propanamide
CID 169158949

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide (CID 169158396) is 2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide is CC(C)C(=O)NCCOCCOCCC(=O)NC1CCC(C(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide?
The InChIKey is NTXNMIGELVBOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O5/c1-15(2)20(25)17-5-7-18(8-6-17)23-19(24)9-11-27-13-14-28-12-10-22-21(26)16(3)4/h15-18H,5-14H2,1-4H3,(H,22,26)(H,23,24).
What are the key properties of 2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide?
2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide has a molecular weight of 398.54 g/mol, XLogP of 2.08, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 169158396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).