benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate

C33H36N4O3 — CID 144922441

IUPACbenzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate
SMILESCOC=O.O=Cc1ccccc1.[H]/N=C/c1cc(-c2ccc(CN(C)c3cncc(/C=C/C)c3)cc2)ccc1NC
InChIInChI=1S/C24H26N4.C7H6O.C2H4O2/c1-4-5-19-12-23(16-27-15-19)28(3)17-18-6-8-20(9-7-18)21-10-11-24(26-2)22(13-21)14-25;8-6-7-4-2-1-3-5-7;1-4-2-3/h4-16,25-26H,17H2,1-3H3;1-6H;2H,1H3/b5-4+,25-14+;;
InChIKeyPYBRQPBCAMOCQB-PPTGAJOESA-N
MW536.68 g/mol
LogP6.75
Rot. Bonds9

About benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate

benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate (PubChem CID 144922441) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate.

Molecular Properties

Compound Namebenzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate
PubChem CID144922441
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Namebenzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate
SMILESCOC=O.O=Cc1ccccc1.[H]/N=C/c1cc(-c2ccc(CN(C)c3cncc(/C=C/C)c3)cc2)ccc1NC
InChIInChI=1S/C24H26N4.C7H6O.C2H4O2/c1-4-5-19-12-23(16-27-15-19)28(3)17-18-6-8-20(9-7-18)21-10-11-24(26-2)22(13-21)14-25;8-6-7-4-2-1-3-5-7;1-4-2-3/h4-16,25-26H,17H2,1-3H3;1-6H;2H,1H3/b5-4+,25-14+;;
InChIKeyPYBRQPBCAMOCQB-PPTGAJOESA-N
XLogP6.75
TPSA95.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate?
The IUPAC name of benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate (CID 144922441) is benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate.
What is the SMILES notation for benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate?
The canonical SMILES for benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate is COC=O.O=Cc1ccccc1.[H]/N=C/c1cc(-c2ccc(CN(C)c3cncc(/C=C/C)c3)cc2)ccc1NC.
What is the InChIKey of benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate?
The InChIKey is PYBRQPBCAMOCQB-PPTGAJOESA-N. The full InChI is InChI=1S/C24H26N4.C7H6O.C2H4O2/c1-4-5-19-12-23(16-27-15-19)28(3)17-18-6-8-20(9-7-18)21-10-11-24(26-2)22(13-21)14-25;8-6-7-4-2-1-3-5-7;1-4-2-3/h4-16,25-26H,17H2,1-3H3;1-6H;2H,1H3/b5-4+,25-14+;;.
What are the key properties of benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate?
benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate has a molecular weight of 536.68 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;N-[[4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-N-methyl-5-[(E)-prop-1-enyl]pyridin-3-amine;methyl formate is sourced from PubChem (CID 144922441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).