ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene

C31H52N2O2 — CID 143012405

IUPACethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene
SMILESC=C(C)C(C)(C)C.C=CC.CC.CC.CC(=O)N(C)Cc1cccc(OC(C)c2ccncc2)c1
InChIInChI=1S/C17H20N2O2.C7H14.C3H6.2C2H6/c1-13(16-7-9-18-10-8-16)21-17-6-4-5-15(11-17)12-19(3)14(2)20;1-6(2)7(3,4)5;1-3-2;2*1-2/h4-11,13H,12H2,1-3H3;1H2,2-5H3;3H,1H2,2H3;2*1-2H3
InChIKeyRSXKALYXKUEEQM-UHFFFAOYSA-N
MW484.77 g/mol
LogP9.05
Rot. Bonds5

About ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene

ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene (PubChem CID 143012405) has the molecular formula C31H52N2O2 and a molecular weight of 484.77 g/mol. Its IUPAC name is ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene.

Molecular Properties

Compound Nameethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene
PubChem CID143012405
Molecular FormulaC31H52N2O2
Molecular Weight484.77 g/mol
Exact Mass484.40
IUPAC Nameethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene
SMILESC=C(C)C(C)(C)C.C=CC.CC.CC.CC(=O)N(C)Cc1cccc(OC(C)c2ccncc2)c1
InChIInChI=1S/C17H20N2O2.C7H14.C3H6.2C2H6/c1-13(16-7-9-18-10-8-16)21-17-6-4-5-15(11-17)12-19(3)14(2)20;1-6(2)7(3,4)5;1-3-2;2*1-2/h4-11,13H,12H2,1-3H3;1H2,2-5H3;3H,1H2,2H3;2*1-2H3
InChIKeyRSXKALYXKUEEQM-UHFFFAOYSA-N
XLogP9.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3-ethylphenoxy)ethyl]pyridine
CID 70911027
(2R)-2-amino-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119345497
N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
CID 61150384
2-amino-N-methyl-2-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride
CID 86784454
2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid
CID 122066518
N-[(3-aminophenyl)methyl]-N-methylacetamide
CID 28819680
2-methyl-1-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]propan-2-ol
CID 111336303
2-amino-N,3-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 119822100
N-methyl-N-[[3-(pyrazin-2-ylmethylamino)phenyl]methyl]acetamide
CID 62762354
3-amino-N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 120873575
2-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-N,2-dimethylbutanamide
CID 114290441
N-[[3-(butan-2-ylcarbamoylamino)phenyl]methyl]-N-methylacetamide
CID 47202792

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene?
The IUPAC name of ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene (CID 143012405) is ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene.
What is the SMILES notation for ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene?
The canonical SMILES for ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene is C=C(C)C(C)(C)C.C=CC.CC.CC.CC(=O)N(C)Cc1cccc(OC(C)c2ccncc2)c1.
What is the InChIKey of ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene?
The InChIKey is RSXKALYXKUEEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C7H14.C3H6.2C2H6/c1-13(16-7-9-18-10-8-16)21-17-6-4-5-15(11-17)12-19(3)14(2)20;1-6(2)7(3,4)5;1-3-2;2*1-2/h4-11,13H,12H2,1-3H3;1H2,2-5H3;3H,1H2,2H3;2*1-2H3.
What are the key properties of ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene?
ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene has a molecular weight of 484.77 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-[[3-(1-pyridin-4-ylethoxy)phenyl]methyl]acetamide;prop-1-ene;2,3,3-trimethylbut-1-ene is sourced from PubChem (CID 143012405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).