ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate

C21H29N3O3 — CID 3297268

IUPACethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(Cc1cccn1Cc1cccc(C)c1)C(C)C
InChIInChI=1S/C21H29N3O3/c1-5-27-20(25)13-22-21(26)24(16(2)3)15-19-10-7-11-23(19)14-18-9-6-8-17(4)12-18/h6-12,16H,5,13-15H2,1-4H3,(H,22,26)
InChIKeyUNFGQWUJAAXVDJ-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.33
Rot. Bonds8

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

ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate (PubChem CID 3297268) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate
PubChem CID3297268
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nameethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(Cc1cccn1Cc1cccc(C)c1)C(C)C
InChIInChI=1S/C21H29N3O3/c1-5-27-20(25)13-22-21(26)24(16(2)3)15-19-10-7-11-23(19)14-18-9-6-8-17(4)12-18/h6-12,16H,5,13-15H2,1-4H3,(H,22,26)
InChIKeyUNFGQWUJAAXVDJ-UHFFFAOYSA-N
XLogP3.33
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate
CID 5041533
ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate
CID 7271549
4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 3453162
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 42759810
3-(4-methoxyphenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 3629424
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 4567945
3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 4011356
(3R)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylhexanamide
CID 7499485
3-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 3624301
3-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-propan-2-ylurea
CID 5214315
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 42776847
2,2-dimethyl-N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 5015659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate (CID 3297268) is ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(Cc1cccn1Cc1cccc(C)c1)C(C)C.
What is the InChIKey of ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate?
The InChIKey is UNFGQWUJAAXVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-27-20(25)13-22-21(26)24(16(2)3)15-19-10-7-11-23(19)14-18-9-6-8-17(4)12-18/h6-12,16H,5,13-15H2,1-4H3,(H,22,26).
What are the key properties of ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate?
ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate has a molecular weight of 371.48 g/mol, XLogP of 3.33, 8 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-propan-2-ylcarbamoyl]amino]acetate is sourced from PubChem (CID 3297268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).