N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine

C27H38N4O2 — CID 143081326

IUPACN,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine
SMILESCC/C=C(\C=C/C(C)OC(C)C)/C=C/c1nnc(-c2ccc(N3CCC(N(C)C)C3)cc2)o1
InChIInChI=1S/C27H38N4O2/c1-7-8-22(10-9-21(4)32-20(2)3)11-16-26-28-29-27(33-26)23-12-14-24(15-13-23)31-18-17-25(19-31)30(5)6/h8-16,20-21,25H,7,17-19H2,1-6H3/b10-9-,16-11+,22-8+
InChIKeyQEZLKSGVCFZAQH-PWRIQWCNSA-N
MW450.63 g/mol
LogP5.60
Rot. Bonds10

About N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine

N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine (PubChem CID 143081326) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine
PubChem CID143081326
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC NameN,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine
SMILESCC/C=C(\C=C/C(C)OC(C)C)/C=C/c1nnc(-c2ccc(N3CCC(N(C)C)C3)cc2)o1
InChIInChI=1S/C27H38N4O2/c1-7-8-22(10-9-21(4)32-20(2)3)11-16-26-28-29-27(33-26)23-12-14-24(15-13-23)31-18-17-25(19-31)30(5)6/h8-16,20-21,25H,7,17-19H2,1-6H3/b10-9-,16-11+,22-8+
InChIKeyQEZLKSGVCFZAQH-PWRIQWCNSA-N
XLogP5.60
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine?
The IUPAC name of N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine (CID 143081326) is N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine.
What is the SMILES notation for N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine?
The canonical SMILES for N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine is CC/C=C(\C=C/C(C)OC(C)C)/C=C/c1nnc(-c2ccc(N3CCC(N(C)C)C3)cc2)o1.
What is the InChIKey of N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine?
The InChIKey is QEZLKSGVCFZAQH-PWRIQWCNSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-7-8-22(10-9-21(4)32-20(2)3)11-16-26-28-29-27(33-26)23-12-14-24(15-13-23)31-18-17-25(19-31)30(5)6/h8-16,20-21,25H,7,17-19H2,1-6H3/b10-9-,16-11+,22-8+.
What are the key properties of N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine?
N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine has a molecular weight of 450.63 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[5-[(1E,3E,4Z)-6-propan-2-yloxy-3-propylidenehepta-1,4-dienyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 143081326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).