4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide

C36H45N3O3 — CID 123767473

IUPAC4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide
SMILESCCCCc1ccc(C(=O)NCCOC)c(C)c1/C=N/CC1CCC=C(C(=O)c2ccc(C3=CC=NC3)cc2)CCC1
InChIInChI=1S/C36H45N3O3/c1-4-5-10-29-17-18-33(36(41)39-21-22-42-3)26(2)34(29)25-38-23-27-8-6-11-30(12-7-9-27)35(40)31-15-13-28(14-16-31)32-19-20-37-24-32/h11,13-20,25,27H,4-10,12,21-24H2,1-3H3,(H,39,41)/b30-11?,38-25+
InChIKeyRBDCERZDVIYQPD-APGXYCKWSA-N
MW567.77 g/mol
LogP6.99
Rot. Bonds13

About 4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide

4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide (PubChem CID 123767473) has the molecular formula C36H45N3O3 and a molecular weight of 567.77 g/mol. Its IUPAC name is 4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide.

Molecular Properties

Compound Name4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide
PubChem CID123767473
Molecular FormulaC36H45N3O3
Molecular Weight567.77 g/mol
Exact Mass567.35
IUPAC Name4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide
SMILESCCCCc1ccc(C(=O)NCCOC)c(C)c1/C=N/CC1CCC=C(C(=O)c2ccc(C3=CC=NC3)cc2)CCC1
InChIInChI=1S/C36H45N3O3/c1-4-5-10-29-17-18-33(36(41)39-21-22-42-3)26(2)34(29)25-38-23-27-8-6-11-30(12-7-9-27)35(40)31-15-13-28(14-16-31)32-19-20-37-24-32/h11,13-20,25,27H,4-10,12,21-24H2,1-3H3,(H,39,41)/b30-11?,38-25+
InChIKeyRBDCERZDVIYQPD-APGXYCKWSA-N
XLogP6.99
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide?
The IUPAC name of 4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide (CID 123767473) is 4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide.
What is the SMILES notation for 4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide?
The canonical SMILES for 4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide is CCCCc1ccc(C(=O)NCCOC)c(C)c1/C=N/CC1CCC=C(C(=O)c2ccc(C3=CC=NC3)cc2)CCC1.
What is the InChIKey of 4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide?
The InChIKey is RBDCERZDVIYQPD-APGXYCKWSA-N. The full InChI is InChI=1S/C36H45N3O3/c1-4-5-10-29-17-18-33(36(41)39-21-22-42-3)26(2)34(29)25-38-23-27-8-6-11-30(12-7-9-27)35(40)31-15-13-28(14-16-31)32-19-20-37-24-32/h11,13-20,25,27H,4-10,12,21-24H2,1-3H3,(H,39,41)/b30-11?,38-25+.
What are the key properties of 4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide?
4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide has a molecular weight of 567.77 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(2-methoxyethyl)-2-methyl-3-[[5-[4-(2H-pyrrol-3-yl)benzoyl]cyclooct-4-en-1-yl]methyliminomethyl]benzamide is sourced from PubChem (CID 123767473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).