N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide

C20H27N3O3 — CID 9154315

IUPACN-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C\c2cc(C)n(C(C)C)c2C)cc1OC
InChIInChI=1S/C20H27N3O3/c1-7-26-18-9-8-16(11-19(18)25-6)20(24)22-21-12-17-10-14(4)23(13(2)3)15(17)5/h8-13H,7H2,1-6H3,(H,22,24)/b21-12-
InChIKeyRIPVZWJTLJIZKH-MTJSOVHGSA-N
MW357.45 g/mol
LogP3.86
Rot. Bonds7

About N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide

N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide (PubChem CID 9154315) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide
PubChem CID9154315
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C\c2cc(C)n(C(C)C)c2C)cc1OC
InChIInChI=1S/C20H27N3O3/c1-7-26-18-9-8-16(11-19(18)25-6)20(24)22-21-12-17-10-14(4)23(13(2)3)15(17)5/h8-13H,7H2,1-6H3,(H,22,24)/b21-12-
InChIKeyRIPVZWJTLJIZKH-MTJSOVHGSA-N
XLogP3.86
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
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

N-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3389897
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126309366
3,4-dimethoxy-N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]benzamide
CID 9232674
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126321514
N-[(E)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 55364065
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922
N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 135998435
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326152
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137045325
(2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9154560
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126333569

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide?
The IUPAC name of N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide (CID 9154315) is N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide.
What is the SMILES notation for N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide?
The canonical SMILES for N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide is CCOc1ccc(C(=O)N/N=C\c2cc(C)n(C(C)C)c2C)cc1OC.
What is the InChIKey of N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide?
The InChIKey is RIPVZWJTLJIZKH-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-7-26-18-9-8-16(11-19(18)25-6)20(24)22-21-12-17-10-14(4)23(13(2)3)15(17)5/h8-13H,7H2,1-6H3,(H,22,24)/b21-12-.
What are the key properties of N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide?
N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide has a molecular weight of 357.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide is sourced from PubChem (CID 9154315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).