(E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide

C32H35N5O — CID 44536306

IUPAC(E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide
SMILESCCCNCc1ccc(-c2ccc(CN(Cc3cnc(C)cn3)C(=O)/C=C/c3ccccc3C)cc2)nc1
InChIInChI=1S/C32H35N5O/c1-4-17-33-19-27-11-15-31(36-20-27)29-12-9-26(10-13-29)22-37(23-30-21-34-25(3)18-35-30)32(38)16-14-28-8-6-5-7-24(28)2/h5-16,18,20-21,33H,4,17,19,22-23H2,1-3H3/b16-14+
InChIKeyYEQGOTHICNYMDP-JQIJEIRASA-N
MW505.67 g/mol
LogP5.90
Rot. Bonds11

About (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide

(E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide (PubChem CID 44536306) has the molecular formula C32H35N5O and a molecular weight of 505.67 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide
PubChem CID44536306
Molecular FormulaC32H35N5O
Molecular Weight505.67 g/mol
Exact Mass505.28
IUPAC Name(E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide
SMILESCCCNCc1ccc(-c2ccc(CN(Cc3cnc(C)cn3)C(=O)/C=C/c3ccccc3C)cc2)nc1
InChIInChI=1S/C32H35N5O/c1-4-17-33-19-27-11-15-31(36-20-27)29-12-9-26(10-13-29)22-37(23-30-21-34-25(3)18-35-30)32(38)16-14-28-8-6-5-7-24(28)2/h5-16,18,20-21,33H,4,17,19,22-23H2,1-3H3/b16-14+
InChIKeyYEQGOTHICNYMDP-JQIJEIRASA-N
XLogP5.90
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide (CID 44536306) is (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide is CCCNCc1ccc(-c2ccc(CN(Cc3cnc(C)cn3)C(=O)/C=C/c3ccccc3C)cc2)nc1.
What is the InChIKey of (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide?
The InChIKey is YEQGOTHICNYMDP-JQIJEIRASA-N. The full InChI is InChI=1S/C32H35N5O/c1-4-17-33-19-27-11-15-31(36-20-27)29-12-9-26(10-13-29)22-37(23-30-21-34-25(3)18-35-30)32(38)16-14-28-8-6-5-7-24(28)2/h5-16,18,20-21,33H,4,17,19,22-23H2,1-3H3/b16-14+.
What are the key properties of (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide?
(E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide has a molecular weight of 505.67 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 44536306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).