[2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium

C23H30N3O2+ — CID 9073476

IUPAC[2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccccc1CNC(=O)/C(=C/c1ccccc1)NC(C)=O
InChIInChI=1S/C23H29N3O2/c1-4-26(5-2)17-21-14-10-9-13-20(21)16-24-23(28)22(25-18(3)27)15-19-11-7-6-8-12-19/h6-15H,4-5,16-17H2,1-3H3,(H,24,28)(H,25,27)/p+1/b22-15-
InChIKeyCQOGSRYNDWCVNO-JCMHNJIXSA-O
MW380.51 g/mol
LogP1.90
Rot. Bonds9

About [2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium

[2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium (PubChem CID 9073476) has the molecular formula C23H30N3O2+ and a molecular weight of 380.51 g/mol. Its IUPAC name is [2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium.

Molecular Properties

Compound Name[2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium
PubChem CID9073476
Molecular FormulaC23H30N3O2+
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name[2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccccc1CNC(=O)/C(=C/c1ccccc1)NC(C)=O
InChIInChI=1S/C23H29N3O2/c1-4-26(5-2)17-21-14-10-9-13-20(21)16-24-23(28)22(25-18(3)27)15-19-11-7-6-8-12-19/h6-15H,4-5,16-17H2,1-3H3,(H,24,28)(H,25,27)/p+1/b22-15-
InChIKeyCQOGSRYNDWCVNO-JCMHNJIXSA-O
XLogP1.90
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium?
The IUPAC name of [2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium (CID 9073476) is [2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium.
What is the SMILES notation for [2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium?
The canonical SMILES for [2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium is CC[NH+](CC)Cc1ccccc1CNC(=O)/C(=C/c1ccccc1)NC(C)=O.
What is the InChIKey of [2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium?
The InChIKey is CQOGSRYNDWCVNO-JCMHNJIXSA-O. The full InChI is InChI=1S/C23H29N3O2/c1-4-26(5-2)17-21-14-10-9-13-20(21)16-24-23(28)22(25-18(3)27)15-19-11-7-6-8-12-19/h6-15H,4-5,16-17H2,1-3H3,(H,24,28)(H,25,27)/p+1/b22-15-.
What are the key properties of [2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium?
[2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium has a molecular weight of 380.51 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium is sourced from PubChem (CID 9073476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).