4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane

C35H53N3O3 — CID 145357325

IUPAC4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane
SMILESC=C(N)c1c(C(=O)Nc2ccc(COC)cc2)c(C#CC(C)(C)C)n(C2(C)CC2)c1C.C=CC.CCCOCCC
InChIInChI=1S/C26H33N3O2.C6H14O.C3H6/c1-17(27)22-18(2)29(26(6)14-15-26)21(12-13-25(3,4)5)23(22)24(30)28-20-10-8-19(9-11-20)16-31-7;1-3-5-7-6-4-2;1-3-2/h8-11H,1,14-16,27H2,2-7H3,(H,28,30);3-6H2,1-2H3;3H,1H2,2H3
InChIKeyIAIKMMDCLBZUHC-UHFFFAOYSA-N
MW563.83 g/mol
LogP8.05
Rot. Bonds10

About 4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane

4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane (PubChem CID 145357325) has the molecular formula C35H53N3O3 and a molecular weight of 563.83 g/mol. Its IUPAC name is 4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane.

Molecular Properties

Compound Name4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane
PubChem CID145357325
Molecular FormulaC35H53N3O3
Molecular Weight563.83 g/mol
Exact Mass563.41
IUPAC Name4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane
SMILESC=C(N)c1c(C(=O)Nc2ccc(COC)cc2)c(C#CC(C)(C)C)n(C2(C)CC2)c1C.C=CC.CCCOCCC
InChIInChI=1S/C26H33N3O2.C6H14O.C3H6/c1-17(27)22-18(2)29(26(6)14-15-26)21(12-13-25(3,4)5)23(22)24(30)28-20-10-8-19(9-11-20)16-31-7;1-3-5-7-6-4-2;1-3-2/h8-11H,1,14-16,27H2,2-7H3,(H,28,30);3-6H2,1-2H3;3H,1H2,2H3
InChIKeyIAIKMMDCLBZUHC-UHFFFAOYSA-N
XLogP8.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.83
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane?
The IUPAC name of 4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane (CID 145357325) is 4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane.
What is the SMILES notation for 4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane?
The canonical SMILES for 4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane is C=C(N)c1c(C(=O)Nc2ccc(COC)cc2)c(C#CC(C)(C)C)n(C2(C)CC2)c1C.C=CC.CCCOCCC.
What is the InChIKey of 4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane?
The InChIKey is IAIKMMDCLBZUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2.C6H14O.C3H6/c1-17(27)22-18(2)29(26(6)14-15-26)21(12-13-25(3,4)5)23(22)24(30)28-20-10-8-19(9-11-20)16-31-7;1-3-5-7-6-4-2;1-3-2/h8-11H,1,14-16,27H2,2-7H3,(H,28,30);3-6H2,1-2H3;3H,1H2,2H3.
What are the key properties of 4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane?
4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane has a molecular weight of 563.83 g/mol, XLogP of 8.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane is sourced from PubChem (CID 145357325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).