N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide

C24H30BrN3O5 — CID 5114407

IUPACN-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
SMILESCCOc1cc(C=NNC(=O)C(C)NC(=O)Cc2ccc(OC)cc2)cc(Br)c1OC(C)C
InChIInChI=1S/C24H30BrN3O5/c1-6-32-21-12-18(11-20(25)23(21)33-15(2)3)14-26-28-24(30)16(4)27-22(29)13-17-7-9-19(31-5)10-8-17/h7-12,14-16H,6,13H2,1-5H3,(H,27,29)(H,28,30)
InChIKeyXMDDTDVVAHILFH-UHFFFAOYSA-N
MW520.42 g/mol
LogP3.84
Rot. Bonds11

About N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide

N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide (PubChem CID 5114407) has the molecular formula C24H30BrN3O5 and a molecular weight of 520.42 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
PubChem CID5114407
Molecular FormulaC24H30BrN3O5
Molecular Weight520.42 g/mol
Exact Mass519.14
IUPAC NameN-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
SMILESCCOc1cc(C=NNC(=O)C(C)NC(=O)Cc2ccc(OC)cc2)cc(Br)c1OC(C)C
InChIInChI=1S/C24H30BrN3O5/c1-6-32-21-12-18(11-20(25)23(21)33-15(2)3)14-26-28-24(30)16(4)27-22(29)13-17-7-9-19(31-5)10-8-17/h7-12,14-16H,6,13H2,1-5H3,(H,27,29)(H,28,30)
InChIKeyXMDDTDVVAHILFH-UHFFFAOYSA-N
XLogP3.84
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4555556
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4575722
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 5233220
N-[(Z)-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6252415
N-[(2-ethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 5213834
N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3636874
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148839
N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4679761
N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 4994616
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 124558998
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126156321
N-[(4-hydroxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3693405

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide (CID 5114407) is N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide is CCOc1cc(C=NNC(=O)C(C)NC(=O)Cc2ccc(OC)cc2)cc(Br)c1OC(C)C.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
The InChIKey is XMDDTDVVAHILFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O5/c1-6-32-21-12-18(11-20(25)23(21)33-15(2)3)14-26-28-24(30)16(4)27-22(29)13-17-7-9-19(31-5)10-8-17/h7-12,14-16H,6,13H2,1-5H3,(H,27,29)(H,28,30).
What are the key properties of N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide has a molecular weight of 520.42 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 5114407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).