N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C27H27ClN4O3 — CID 135821395

IUPACN-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C27H27ClN4O3/c1-3-32(4-2)23-13-10-19(11-14-23)16-24(30-26(34)20-8-6-5-7-9-20)27(35)31-29-18-21-17-22(28)12-15-25(21)33/h5-18,33H,3-4H2,1-2H3,(H,30,34)(H,31,35)/b24-16?,29-18+
InChIKeyHMJSZQYKECATKM-ZYMVRVRZSA-N
MW490.99 g/mol
LogP4.81
Rot. Bonds9

About N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135821395) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID135821395
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC NameN-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C27H27ClN4O3/c1-3-32(4-2)23-13-10-19(11-14-23)16-24(30-26(34)20-8-6-5-7-9-20)27(35)31-29-18-21-17-22(28)12-15-25(21)33/h5-18,33H,3-4H2,1-2H3,(H,30,34)(H,31,35)/b24-16?,29-18+
InChIKeyHMJSZQYKECATKM-ZYMVRVRZSA-N
XLogP4.81
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 137195479
N-[(Z)-3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 135479837
N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 171978576
N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 171985581
N-[(E)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137231556
N-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137231555
N-[1-[4-(diethylamino)phenyl]-3-[2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4020669
N-[1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135684223
N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 9499561
N-[3-[2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3809543
N-[3-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3528556
N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5205569

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135821395) is N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(Cl)ccc2O)cc1.
What is the InChIKey of N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HMJSZQYKECATKM-ZYMVRVRZSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-3-32(4-2)23-13-10-19(11-14-23)16-24(30-26(34)20-8-6-5-7-9-20)27(35)31-29-18-21-17-22(28)12-15-25(21)33/h5-18,33H,3-4H2,1-2H3,(H,30,34)(H,31,35)/b24-16?,29-18+.
What are the key properties of N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 490.99 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135821395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).