N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine

C29H41N3O3 — CID 142080613

IUPACN-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine
SMILESCN(C=O)c1ccc(C(C)(C)C)cc1.COc1cccc2c(C)c(C)n(CCN3CCOCC3)c12
InChIInChI=1S/C17H24N2O2.C12H17NO/c1-13-14(2)19(8-7-18-9-11-21-12-10-18)17-15(13)5-4-6-16(17)20-3;1-12(2,3)10-5-7-11(8-6-10)13(4)9-14/h4-6H,7-12H2,1-3H3;5-9H,1-4H3
InChIKeyXVFJILSQAGVILQ-UHFFFAOYSA-N
MW479.67 g/mol
LogP5.18
Rot. Bonds6

About N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine

N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine (PubChem CID 142080613) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine
PubChem CID142080613
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC NameN-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine
SMILESCN(C=O)c1ccc(C(C)(C)C)cc1.COc1cccc2c(C)c(C)n(CCN3CCOCC3)c12
InChIInChI=1S/C17H24N2O2.C12H17NO/c1-13-14(2)19(8-7-18-9-11-21-12-10-18)17-15(13)5-4-6-16(17)20-3;1-12(2,3)10-5-7-11(8-6-10)13(4)9-14/h4-6H,7-12H2,1-3H3;5-9H,1-4H3
InChIKeyXVFJILSQAGVILQ-UHFFFAOYSA-N
XLogP5.18
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine?
The IUPAC name of N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine (CID 142080613) is N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine is CN(C=O)c1ccc(C(C)(C)C)cc1.COc1cccc2c(C)c(C)n(CCN3CCOCC3)c12.
What is the InChIKey of N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine?
The InChIKey is XVFJILSQAGVILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.C12H17NO/c1-13-14(2)19(8-7-18-9-11-21-12-10-18)17-15(13)5-4-6-16(17)20-3;1-12(2,3)10-5-7-11(8-6-10)13(4)9-14/h4-6H,7-12H2,1-3H3;5-9H,1-4H3.
What are the key properties of N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine?
N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine has a molecular weight of 479.67 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-methylformamide;4-[2-(7-methoxy-2,3-dimethylindol-1-yl)ethyl]morpholine is sourced from PubChem (CID 142080613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).