ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate

C22H32N2O2 — CID 7271549

IUPACethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1cccn1Cc1cccc(C)c1)[C@H](C)C(C)C
InChIInChI=1S/C22H32N2O2/c1-6-26-22(25)16-24(19(5)17(2)3)15-21-11-8-12-23(21)14-20-10-7-9-18(4)13-20/h7-13,17,19H,6,14-16H2,1-5H3/t19-/m1/s1
InChIKeyYXKWZZNCLKJNNM-LJQANCHMSA-N
MW356.51 g/mol
LogP4.25
Rot. Bonds9

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

ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate (PubChem CID 7271549) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate
PubChem CID7271549
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Nameethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1cccn1Cc1cccc(C)c1)[C@H](C)C(C)C
InChIInChI=1S/C22H32N2O2/c1-6-26-22(25)16-24(19(5)17(2)3)15-21-11-8-12-23(21)14-20-10-7-9-18(4)13-20/h7-13,17,19H,6,14-16H2,1-5H3/t19-/m1/s1
InChIKeyYXKWZZNCLKJNNM-LJQANCHMSA-N
XLogP4.25
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate
CID 3297268
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide
CID 3914084
2,2-dimethyl-N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 5015659
2,2-dichloro-N-[(2R)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 98233144
4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7301359
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 4221110
2-methoxy-N-[(2R)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7296733
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 4567945
3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 7495106
3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 5237011
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]thiophene-2-carboxamide
CID 4204018
3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 4011356

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate (CID 7271549) is ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate is CCOC(=O)CN(Cc1cccn1Cc1cccc(C)c1)[C@H](C)C(C)C.
What is the InChIKey of ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate?
The InChIKey is YXKWZZNCLKJNNM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-6-26-22(25)16-24(19(5)17(2)3)15-21-11-8-12-23(21)14-20-10-7-9-18(4)13-20/h7-13,17,19H,6,14-16H2,1-5H3/t19-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate?
ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate has a molecular weight of 356.51 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate is sourced from PubChem (CID 7271549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).