ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate

C21H27N3O3 — CID 5041533

IUPACethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate
SMILESC=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)NCC(=O)OCC
InChIInChI=1S/C21H27N3O3/c1-4-11-24(21(26)22-14-20(25)27-5-2)16-19-10-7-12-23(19)15-18-9-6-8-17(3)13-18/h4,6-10,12-13H,1,5,11,14-16H2,2-3H3,(H,22,26)
InChIKeyZZXVMOHWXQRLBB-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.11
Rot. Bonds9

About ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate

ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate (PubChem CID 5041533) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate
PubChem CID5041533
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate
SMILESC=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)NCC(=O)OCC
InChIInChI=1S/C21H27N3O3/c1-4-11-24(21(26)22-14-20(25)27-5-2)16-19-10-7-12-23(19)15-18-9-6-8-17(3)13-18/h4,6-10,12-13H,1,5,11,14-16H2,2-3H3,(H,22,26)
InChIKeyZZXVMOHWXQRLBB-UHFFFAOYSA-N
XLogP3.11
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate
CID 3297268
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
3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4243169
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]-4-nitro-N-prop-2-enylbenzamide
CID 42663050
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide
CID 5236102
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810182
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
CID 5005716
N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4288129
ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate
CID 7271549
3-butyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 42763133

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate (CID 5041533) is ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate is C=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate?
The InChIKey is ZZXVMOHWXQRLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-11-24(21(26)22-14-20(25)27-5-2)16-19-10-7-12-23(19)15-18-9-6-8-17(3)13-18/h4,6-10,12-13H,1,5,11,14-16H2,2-3H3,(H,22,26).
What are the key properties of ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate?
ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate has a molecular weight of 369.47 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate is sourced from PubChem (CID 5041533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).