ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate

C22H27N5O3 — CID 9471459

IUPACethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)c1C
InChIInChI=1S/C22H27N5O3/c1-6-30-22(29)20-11-15(2)26(17(20)4)12-21(28)25(5)16(3)18-7-9-19(10-8-18)27-14-23-13-24-27/h7-11,13-14,16H,6,12H2,1-5H3/t16-/m1/s1
InChIKeyNVTVBGFVTNAJBW-MRXNPFEDSA-N
MW409.49 g/mol
LogP3.08
Rot. Bonds7

About ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate

ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate (PubChem CID 9471459) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate
PubChem CID9471459
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nameethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)c1C
InChIInChI=1S/C22H27N5O3/c1-6-30-22(29)20-11-15(2)26(17(20)4)12-21(28)25(5)16(3)18-7-9-19(10-8-18)27-14-23-13-24-27/h7-11,13-14,16H,6,12H2,1-5H3/t16-/m1/s1
InChIKeyNVTVBGFVTNAJBW-MRXNPFEDSA-N
XLogP3.08
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
N,2,5-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]furan-3-carboxamide
CID 78808654
2-(2,4-dimethylphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 26422306
N-methyl-2-(4-propan-2-ylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471354
N-methyl-2-(4-propoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51201711
2-(2,5-dimethoxyphenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808726
2-[cyclopropyl(ethyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 97099231
2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 17465883
2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057
2-cyclopentyl-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808650
2-(2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9470980
4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9470954

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate (CID 9471459) is ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate?
The InChIKey is NVTVBGFVTNAJBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-6-30-22(29)20-11-15(2)26(17(20)4)12-21(28)25(5)16(3)18-7-9-19(10-8-18)27-14-23-13-24-27/h7-11,13-14,16H,6,12H2,1-5H3/t16-/m1/s1.
What are the key properties of ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 9471459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).