N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C22H26BrN3O5 — CID 6092100

IUPACN-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCCCCOc1ccc(/C=N\NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1Br
InChIInChI=1S/C22H26BrN3O5/c1-4-5-10-31-18-8-6-15(11-17(18)23)13-25-26-21(27)14-24-22(28)16-7-9-19(29-2)20(12-16)30-3/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,24,28)(H,26,27)/b25-13-
InChIKeyFFFMRDGAJDFMLR-MXAYSNPKSA-N
MW492.37 g/mol
LogP3.53
Rot. Bonds11

About N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 6092100) has the molecular formula C22H26BrN3O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID6092100
Molecular FormulaC22H26BrN3O5
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC NameN-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCCCCOc1ccc(/C=N\NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1Br
InChIInChI=1S/C22H26BrN3O5/c1-4-5-10-31-18-8-6-15(11-17(18)23)13-25-26-21(27)14-24-22(28)16-7-9-19(29-2)20(12-16)30-3/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,24,28)(H,26,27)/b25-13-
InChIKeyFFFMRDGAJDFMLR-MXAYSNPKSA-N
XLogP3.53
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-bromo-4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6041109
4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3470815
N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 135679232
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4121553
N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4023456
methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5236397
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6109830
[4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6036190
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126309366

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 6092100) is N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is CCCCOc1ccc(/C=N\NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1Br.
What is the InChIKey of N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is FFFMRDGAJDFMLR-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H26BrN3O5/c1-4-5-10-31-18-8-6-15(11-17(18)23)13-25-26-21(27)14-24-22(28)16-7-9-19(29-2)20(12-16)30-3/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,24,28)(H,26,27)/b25-13-.
What are the key properties of N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 492.37 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 6092100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).