N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide

C26H28N2O — CID 5005716

IUPACN-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
SMILESC=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)C1CC1c1ccccc1
InChIInChI=1S/C26H28N2O/c1-3-14-28(26(29)25-17-24(25)22-11-5-4-6-12-22)19-23-13-8-15-27(23)18-21-10-7-9-20(2)16-21/h3-13,15-16,24-25H,1,14,17-19H2,2H3
InChIKeyPVBLTORBHQGJHW-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.16
Rot. Bonds8

About N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide

N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide (PubChem CID 5005716) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
PubChem CID5005716
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC NameN-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
SMILESC=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)C1CC1c1ccccc1
InChIInChI=1S/C26H28N2O/c1-3-14-28(26(29)25-17-24(25)22-11-5-4-6-12-22)19-23-13-8-15-27(23)18-21-10-7-9-20(2)16-21/h3-13,15-16,24-25H,1,14,17-19H2,2H3
InChIKeyPVBLTORBHQGJHW-UHFFFAOYSA-N
XLogP5.16
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.16
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-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810182
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide
CID 5236102
2-chloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylpropanamide
CID 3532882
3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4243859
4-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3960891
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-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4243169
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810323
cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 11893830
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810263
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenyl-N-prop-2-enylprop-2-enamide
CID 5123354

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide?
The IUPAC name of N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide (CID 5005716) is N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide is C=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)C1CC1c1ccccc1.
What is the InChIKey of N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide?
The InChIKey is PVBLTORBHQGJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O/c1-3-14-28(26(29)25-17-24(25)22-11-5-4-6-12-22)19-23-13-8-15-27(23)18-21-10-7-9-20(2)16-21/h3-13,15-16,24-25H,1,14,17-19H2,2H3.
What are the key properties of N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide?
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 5.16, 8 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]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide is sourced from PubChem (CID 5005716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).