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

C21H26N2O — CID 810182

IUPACN-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
SMILESC=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)C1CCC1
InChIInChI=1S/C21H26N2O/c1-3-12-23(21(24)19-9-5-10-19)16-20-11-6-13-22(20)15-18-8-4-7-17(2)14-18/h3-4,6-8,11,13-14,19H,1,5,9-10,12,15-16H2,2H3
InChIKeyOMQZPHJYMWVLJA-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.16
Rot. Bonds7

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

N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide (PubChem CID 810182) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
PubChem CID810182
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC NameN-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
SMILESC=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)C1CCC1
InChIInChI=1S/C21H26N2O/c1-3-12-23(21(24)19-9-5-10-19)16-20-11-6-13-22(20)15-18-8-4-7-17(2)14-18/h3-4,6-8,11,13-14,19H,1,5,9-10,12,15-16H2,2H3
InChIKeyOMQZPHJYMWVLJA-UHFFFAOYSA-N
XLogP4.16
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810323
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810263
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
CID 5005716
2-chloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylpropanamide
CID 3532882
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide
CID 5236102
4-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3960891
3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4243169
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 4221110
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42663050
ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate
CID 5041533
3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4243859
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylcyclopentanecarboxamide
CID 3594954

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide?
The IUPAC name of N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide (CID 810182) is N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide.
What is the SMILES notation for N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide?
The canonical SMILES for N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide is C=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)C1CCC1.
What is the InChIKey of N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide?
The InChIKey is OMQZPHJYMWVLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-3-12-23(21(24)19-9-5-10-19)16-20-11-6-13-22(20)15-18-8-4-7-17(2)14-18/h3-4,6-8,11,13-14,19H,1,5,9-10,12,15-16H2,2H3.
What are the key properties of N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide?
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide has a molecular weight of 322.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide is sourced from PubChem (CID 810182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).