(E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal

C25H36N2O3 — CID 143502526

IUPAC(E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal
SMILESCOc1ccccc1N(/C=C(\C)C=O)CCCN1C2CCC1CC(OCC1CC1)C2
InChIInChI=1S/C25H36N2O3/c1-19(17-28)16-26(24-6-3-4-7-25(24)29-2)12-5-13-27-21-10-11-22(27)15-23(14-21)30-18-20-8-9-20/h3-4,6-7,16-17,20-23H,5,8-15,18H2,1-2H3/b19-16+
InChIKeyIXJKVEGTOQSFPH-KNTRCKAVSA-N
MW412.57 g/mol
LogP4.42
Rot. Bonds11

About (E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal

(E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal (PubChem CID 143502526) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is (E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal
PubChem CID143502526
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name(E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal
SMILESCOc1ccccc1N(/C=C(\C)C=O)CCCN1C2CCC1CC(OCC1CC1)C2
InChIInChI=1S/C25H36N2O3/c1-19(17-28)16-26(24-6-3-4-7-25(24)29-2)12-5-13-27-21-10-11-22(27)15-23(14-21)30-18-20-8-9-20/h3-4,6-7,16-17,20-23H,5,8-15,18H2,1-2H3/b19-16+
InChIKeyIXJKVEGTOQSFPH-KNTRCKAVSA-N
XLogP4.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal?
The IUPAC name of (E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal (CID 143502526) is (E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal?
The canonical SMILES for (E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal is COc1ccccc1N(/C=C(\C)C=O)CCCN1C2CCC1CC(OCC1CC1)C2.
What is the InChIKey of (E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal?
The InChIKey is IXJKVEGTOQSFPH-KNTRCKAVSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-19(17-28)16-26(24-6-3-4-7-25(24)29-2)12-5-13-27-21-10-11-22(27)15-23(14-21)30-18-20-8-9-20/h3-4,6-7,16-17,20-23H,5,8-15,18H2,1-2H3/b19-16+.
What are the key properties of (E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal?
(E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal has a molecular weight of 412.57 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[N-[3-[3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-2-methoxyanilino]-2-methylprop-2-enal is sourced from PubChem (CID 143502526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).