N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C27H28N4O3 — CID 129441365

IUPACN-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(C=NNC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H28N4O3/c1-4-34-24-16-12-21(13-17-24)19-28-30-27(33)25(29-26(32)22-8-6-5-7-9-22)18-20-10-14-23(15-11-20)31(2)3/h5-19H,4H2,1-3H3,(H,29,32)(H,30,33)/b25-18+,28-19?
InChIKeyZBPFZPSEDUGRSH-DYBOXTRGSA-N
MW456.55 g/mol
LogP4.07
Rot. Bonds9

About N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 129441365) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID129441365
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(C=NNC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H28N4O3/c1-4-34-24-16-12-21(13-17-24)19-28-30-27(33)25(29-26(32)22-8-6-5-7-9-22)18-20-10-14-23(15-11-20)31(2)3/h5-19H,4H2,1-3H3,(H,29,32)(H,30,33)/b25-18+,28-19?
InChIKeyZBPFZPSEDUGRSH-DYBOXTRGSA-N
XLogP4.07
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
CID 129437546
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3892833
N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129439649
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 136737952
[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 43907125
N-[1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135684223
N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3093233
[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 43907119
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5099487
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3096619
[4-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 129439917

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 129441365) is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(C=NNC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ZBPFZPSEDUGRSH-DYBOXTRGSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-4-34-24-16-12-21(13-17-24)19-28-30-27(33)25(29-26(32)22-8-6-5-7-9-22)18-20-10-14-23(15-11-20)31(2)3/h5-19H,4H2,1-3H3,(H,29,32)(H,30,33)/b25-18+,28-19?.
What are the key properties of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 456.55 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 129441365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).