(4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide

C26H33N3O2 — CID 145357373

IUPAC(4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide
SMILESC=c1/c(=C(/N)CCC)c(C(=O)Nc2ccc(COC)cc2)c(C#CCC)n1C1(C)CC1
InChIInChI=1S/C26H33N3O2/c1-6-8-10-22-24(25(30)28-20-13-11-19(12-14-20)17-31-5)23(21(27)9-7-2)18(3)29(22)26(4)15-16-26/h11-14H,3,6-7,9,15-17,27H2,1-2,4-5H3,(H,28,30)/b23-21-
InChIKeyYSKHFKNWMJRVTG-LNVKXUELSA-N
MW419.57 g/mol
LogP3.43
Rot. Bonds7

About (4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide

(4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide (PubChem CID 145357373) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide.

Molecular Properties

Compound Name(4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide
PubChem CID145357373
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide
SMILESC=c1/c(=C(/N)CCC)c(C(=O)Nc2ccc(COC)cc2)c(C#CCC)n1C1(C)CC1
InChIInChI=1S/C26H33N3O2/c1-6-8-10-22-24(25(30)28-20-13-11-19(12-14-20)17-31-5)23(21(27)9-7-2)18(3)29(22)26(4)15-16-26/h11-14H,3,6-7,9,15-17,27H2,1-2,4-5H3,(H,28,30)/b23-21-
InChIKeyYSKHFKNWMJRVTG-LNVKXUELSA-N
XLogP3.43
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-6-(3-hydroxyprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 134164154
4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane
CID 145357336
4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 134164230
4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-[2-(oxan-4-yl)ethynyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 134164133
4-amino-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)-6-(oxan-4-ylmethoxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 134164181
2-(1-aminocyclobutyl)-N-[4-(methoxymethyl)phenyl]acetamide
CID 114253141
4-amino-5-cyano-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 172849693
1-amino-3-[4-(methoxymethyl)phenyl]thiourea
CID 130496417
4-amino-6-bromo-7-(1-methylcyclopropyl)-N-(4-propylphenyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 155602149
N-(4-iodophenyl)-4-(methoxymethyl)benzamide
CID 8571988
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(methoxymethyl)benzamide
CID 41266000
3-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 114253146

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide?
The IUPAC name of (4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide (CID 145357373) is (4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide.
What is the SMILES notation for (4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide?
The canonical SMILES for (4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide is C=c1/c(=C(/N)CCC)c(C(=O)Nc2ccc(COC)cc2)c(C#CCC)n1C1(C)CC1.
What is the InChIKey of (4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide?
The InChIKey is YSKHFKNWMJRVTG-LNVKXUELSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-6-8-10-22-24(25(30)28-20-13-11-19(12-14-20)17-31-5)23(21(27)9-7-2)18(3)29(22)26(4)15-16-26/h11-14H,3,6-7,9,15-17,27H2,1-2,4-5H3,(H,28,30)/b23-21-.
What are the key properties of (4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide?
(4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1-aminobutylidene)-2-but-1-ynyl-N-[4-(methoxymethyl)phenyl]-1-(1-methylcyclopropyl)-5-methylidenepyrrole-3-carboxamide is sourced from PubChem (CID 145357373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).