3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C24H31ClN4O3 — CID 3560997

IUPAC3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCN(CC)c1ccc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)c(OC)c1
InChIInChI=1S/C24H31ClN4O3/c1-6-29(7-2)20-12-11-18(21(14-20)32-5)15-26-28-24(31)22(16(3)4)27-23(30)17-9-8-10-19(25)13-17/h8-16,22H,6-7H2,1-5H3,(H,27,30)(H,28,31)
InChIKeySLOJMSHNDSKHBJ-UHFFFAOYSA-N
MW458.99 g/mol
LogP4.10
Rot. Bonds10

About 3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3560997) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID3560997
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCN(CC)c1ccc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)c(OC)c1
InChIInChI=1S/C24H31ClN4O3/c1-6-29(7-2)20-12-11-18(21(14-20)32-5)15-26-28-24(31)22(16(3)4)27-23(30)17-9-8-10-19(25)13-17/h8-16,22H,6-7H2,1-5H3,(H,27,30)(H,28,31)
InChIKeySLOJMSHNDSKHBJ-UHFFFAOYSA-N
XLogP4.10
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-[(2Z)-2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6179233
(2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 40990714
3-chloro-N-[1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 135590373
N-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N'-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]oxamide
CID 21214226
3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3903766
2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 5020773
ethyl 2-[2-bromo-4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3312045
3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide
CID 83290831
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
CID 3661870
N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 5426292
2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 3891491
4-fluoro-N-[1-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3983098

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3560997) is 3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CCN(CC)c1ccc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)c(OC)c1.
What is the InChIKey of 3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SLOJMSHNDSKHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-6-29(7-2)20-12-11-18(21(14-20)32-5)15-26-28-24(31)22(16(3)4)27-23(30)17-9-8-10-19(25)13-17/h8-16,22H,6-7H2,1-5H3,(H,27,30)(H,28,31).
What are the key properties of 3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 458.99 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3560997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).