N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide

C22H26BrN3O4 — CID 3277232

IUPACN-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
SMILESCCCCOc1ccc(C=NNC(=O)C(C)C(=O)Nc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C22H26BrN3O4/c1-4-5-12-30-20-11-6-16(13-19(20)23)14-24-26-22(28)15(2)21(27)25-17-7-9-18(29-3)10-8-17/h6-11,13-15H,4-5,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyLTZYRRRCBLHLAA-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.36
Rot. Bonds10

About N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide

N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide (PubChem CID 3277232) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide.

Molecular Properties

Compound NameN-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
PubChem CID3277232
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC NameN-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
SMILESCCCCOc1ccc(C=NNC(=O)C(C)C(=O)Nc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C22H26BrN3O4/c1-4-5-12-30-20-11-6-16(13-19(20)23)14-24-26-22(28)15(2)21(27)25-17-7-9-18(29-3)10-8-17/h6-11,13-15H,4-5,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyLTZYRRRCBLHLAA-UHFFFAOYSA-N
XLogP4.36
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[[[3-(4-methoxyanilino)-2-methyl-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3990523
N-[(3,4-diethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3643753
N-[1-[2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 5013948
N-[(3,4-dimethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 4275631
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3894482
N-[(2-butoxynaphthalen-1-yl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3924972
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3428521
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3393600
N'-[(3-bromo-4-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 4014434
N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)-2-methylpropanediamide
CID 3424197
N-[(2-ethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide
CID 3978554
N-[(3,4-diethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3965802

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
The IUPAC name of N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide (CID 3277232) is N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide.
What is the SMILES notation for N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
The canonical SMILES for N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide is CCCCOc1ccc(C=NNC(=O)C(C)C(=O)Nc2ccc(OC)cc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
The InChIKey is LTZYRRRCBLHLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-4-5-12-30-20-11-6-16(13-19(20)23)14-24-26-22(28)15(2)21(27)25-17-7-9-18(29-3)10-8-17/h6-11,13-15H,4-5,12H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide?
N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide has a molecular weight of 476.37 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide is sourced from PubChem (CID 3277232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).