butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane

C35H60N2O4 — CID 143934713

IUPACbutane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane
SMILESCC.CCC.CCCC.CCOc1ccc(CCCN2CCCC2)cc1.NC(=O)CCCOc1ccc(C=O)cc1
InChIInChI=1S/C15H23NO.C11H13NO3.C4H10.C3H8.C2H6/c1-2-17-15-9-7-14(8-10-15)6-5-13-16-11-3-4-12-16;12-11(14)2-1-7-15-10-5-3-9(8-13)4-6-10;1-3-4-2;1-3-2;1-2/h7-10H,2-6,11-13H2,1H3;3-6,8H,1-2,7H2,(H2,12,14);3-4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyMRRXFCVEJNXGPQ-UHFFFAOYSA-N
MW572.88 g/mol
LogP8.51
Rot. Bonds13

About butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane

butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane (PubChem CID 143934713) has the molecular formula C35H60N2O4 and a molecular weight of 572.88 g/mol. Its IUPAC name is butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane.

Molecular Properties

Compound Namebutane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane
PubChem CID143934713
Molecular FormulaC35H60N2O4
Molecular Weight572.88 g/mol
Exact Mass572.46
IUPAC Namebutane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane
SMILESCC.CCC.CCCC.CCOc1ccc(CCCN2CCCC2)cc1.NC(=O)CCCOc1ccc(C=O)cc1
InChIInChI=1S/C15H23NO.C11H13NO3.C4H10.C3H8.C2H6/c1-2-17-15-9-7-14(8-10-15)6-5-13-16-11-3-4-12-16;12-11(14)2-1-7-15-10-5-3-9(8-13)4-6-10;1-3-4-2;1-3-2;1-2/h7-10H,2-6,11-13H2,1H3;3-6,8H,1-2,7H2,(H2,12,14);3-4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyMRRXFCVEJNXGPQ-UHFFFAOYSA-N
XLogP8.51
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
CID 143934832
acetylene;1-[3-(4-methoxyphenyl)propyl]pyrrolidine;3-(4-methylphenoxy)propanamide
CID 143866018
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
(3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide
CID 143934692
1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide
CID 143865998
(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde
CID 158921526
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile
CID 143934806
3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 30750718
6-[4-(3-piperidin-1-ylpropoxy)phenyl]hexanoic acid
CID 142626546
1-[2-(4-propylphenoxy)ethyl]pyrrolidine
CID 54244276

Frequently Asked Questions

What is the IUPAC name of butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane?
The IUPAC name of butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane (CID 143934713) is butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane.
What is the SMILES notation for butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane?
The canonical SMILES for butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane is CC.CCC.CCCC.CCOc1ccc(CCCN2CCCC2)cc1.NC(=O)CCCOc1ccc(C=O)cc1.
What is the InChIKey of butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane?
The InChIKey is MRRXFCVEJNXGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.C11H13NO3.C4H10.C3H8.C2H6/c1-2-17-15-9-7-14(8-10-15)6-5-13-16-11-3-4-12-16;12-11(14)2-1-7-15-10-5-3-9(8-13)4-6-10;1-3-4-2;1-3-2;1-2/h7-10H,2-6,11-13H2,1H3;3-6,8H,1-2,7H2,(H2,12,14);3-4H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane?
butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane has a molecular weight of 572.88 g/mol, XLogP of 8.51, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane is sourced from PubChem (CID 143934713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).