N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide

C21H26N2O2 — CID 810263

IUPACN-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
SMILESC=CCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)C1CCC1
InChIInChI=1S/C21H26N2O2/c1-3-12-23(21(24)18-8-5-9-18)16-19-10-6-13-22(19)15-17-7-4-11-20(14-17)25-2/h3-4,6-7,10-11,13-14,18H,1,5,8-9,12,15-16H2,2H3
InChIKeyQYTYFRMZKSPVLO-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.86
Rot. Bonds8

About N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide

N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide (PubChem CID 810263) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
PubChem CID810263
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
SMILESC=CCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)C1CCC1
InChIInChI=1S/C21H26N2O2/c1-3-12-23(21(24)18-8-5-9-18)16-19-10-6-13-22(19)15-17-7-4-11-20(14-17)25-2/h3-4,6-7,10-11,13-14,18H,1,5,8-9,12,15-16H2,2H3
InChIKeyQYTYFRMZKSPVLO-UHFFFAOYSA-N
XLogP3.86
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810182
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810323
2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 4556688
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide
CID 4317617
4-bromo-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3566076
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
CID 42664397
3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 42663183
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide
CID 3641435
4-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3960891
2-chloro-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762993
N-[(3-methoxyphenyl)methyl]-1-methyl-N-prop-2-enylazepane-2-carboxamide
CID 46996249
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
CID 5005716

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide?
The IUPAC name of N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide (CID 810263) is N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide.
What is the SMILES notation for N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide?
The canonical SMILES for N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide is C=CCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)C1CCC1.
What is the InChIKey of N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide?
The InChIKey is QYTYFRMZKSPVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-12-23(21(24)18-8-5-9-18)16-19-10-6-13-22(19)15-17-7-4-11-20(14-17)25-2/h3-4,6-7,10-11,13-14,18H,1,5,8-9,12,15-16H2,2H3.
What are the key properties of N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide?
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide has a molecular weight of 338.45 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide is sourced from PubChem (CID 810263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).