N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide

C28H28N4O — CID 135128139

IUPACN',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide
SMILESC=C(N/C(=N\C)c1cc(-c2ccc(OCCn3cccc3)cc2)ccc1C)c1cccnc1
InChIInChI=1S/C28H28N4O/c1-21-8-9-24(19-27(21)28(29-3)31-22(2)25-7-6-14-30-20-25)23-10-12-26(13-11-23)33-18-17-32-15-4-5-16-32/h4-16,19-20H,2,17-18H2,1,3H3,(H,29,31)
InChIKeyQAYBLYLRNFNMHM-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.57
Rot. Bonds8

About N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide

N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide (PubChem CID 135128139) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide
PubChem CID135128139
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC NameN',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide
SMILESC=C(N/C(=N\C)c1cc(-c2ccc(OCCn3cccc3)cc2)ccc1C)c1cccnc1
InChIInChI=1S/C28H28N4O/c1-21-8-9-24(19-27(21)28(29-3)31-22(2)25-7-6-14-30-20-25)23-10-12-26(13-11-23)33-18-17-32-15-4-5-16-32/h4-16,19-20H,2,17-18H2,1,3H3,(H,29,31)
InChIKeyQAYBLYLRNFNMHM-UHFFFAOYSA-N
XLogP5.57
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide?
The IUPAC name of N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide (CID 135128139) is N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide.
What is the SMILES notation for N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide?
The canonical SMILES for N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide is C=C(N/C(=N\C)c1cc(-c2ccc(OCCn3cccc3)cc2)ccc1C)c1cccnc1.
What is the InChIKey of N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide?
The InChIKey is QAYBLYLRNFNMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-21-8-9-24(19-27(21)28(29-3)31-22(2)25-7-6-14-30-20-25)23-10-12-26(13-11-23)33-18-17-32-15-4-5-16-32/h4-16,19-20H,2,17-18H2,1,3H3,(H,29,31).
What are the key properties of N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide?
N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide has a molecular weight of 436.56 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide is sourced from PubChem (CID 135128139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).