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

C26H26N4O3 — CID 46496700

IUPACN-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H26N4O3/c1-30(2)22-13-9-20(10-14-22)18-27-29-26(32)24(17-19-11-15-23(33-3)16-12-19)28-25(31)21-7-5-4-6-8-21/h4-18H,1-3H3,(H,28,31)(H,29,32)/b24-17+,27-18+
InChIKeyVLMYCOILCSBVSA-MUXKBQDCSA-N
MW442.52 g/mol
LogP3.68
Rot. Bonds8

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

N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46496700) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID46496700
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H26N4O3/c1-30(2)22-13-9-20(10-14-22)18-27-29-26(32)24(17-19-11-15-23(33-3)16-12-19)28-25(31)21-7-5-4-6-8-21/h4-18H,1-3H3,(H,28,31)(H,29,32)/b24-17+,27-18+
InChIKeyVLMYCOILCSBVSA-MUXKBQDCSA-N
XLogP3.68
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2857122
N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852210
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129441365
N-[(E)-3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 92847415
N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129439649
N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3892833
[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-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 129439037
[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
[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)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 46496700) is N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VLMYCOILCSBVSA-MUXKBQDCSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-30(2)22-13-9-20(10-14-22)18-27-29-26(32)24(17-19-11-15-23(33-3)16-12-19)28-25(31)21-7-5-4-6-8-21/h4-18H,1-3H3,(H,28,31)(H,29,32)/b24-17+,27-18+.
What are the key properties of N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46496700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).