ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate

C24H25N5O3 — CID 71839987

IUPACethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3nccnc3N3CCCC3)c2)cc1
InChIInChI=1S/C24H25N5O3/c1-2-32-23(30)17-8-10-19(11-9-17)27-24(31)28-20-7-5-6-18(16-20)21-22(26-13-12-25-21)29-14-3-4-15-29/h5-13,16H,2-4,14-15H2,1H3,(H2,27,28,31)
InChIKeyGEVYMNPZWBTPOV-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.56
Rot. Bonds6

About ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate

ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate (PubChem CID 71839987) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate
PubChem CID71839987
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Nameethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3nccnc3N3CCCC3)c2)cc1
InChIInChI=1S/C24H25N5O3/c1-2-32-23(30)17-8-10-19(11-9-17)27-24(31)28-20-7-5-6-18(16-20)21-22(26-13-12-25-21)29-14-3-4-15-29/h5-13,16H,2-4,14-15H2,1H3,(H2,27,28,31)
InChIKeyGEVYMNPZWBTPOV-UHFFFAOYSA-N
XLogP4.56
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methoxyphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71839946
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71839916
1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71839924
1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71840001
ethyl 4-[(3-ethylphenyl)carbamoylamino]benzoate
CID 46859843
N-(3-methylphenyl)-4-(3-piperidin-1-ylpyrazin-2-yl)benzamide
CID 50848199
ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 1065398
ethyl 4-(quinolin-6-ylcarbamoylamino)benzoate
CID 165177435
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate
CID 1065179
ethyl 4-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]benzoate
CID 109166245
1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea
CID 71839883

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate (CID 71839987) is ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3nccnc3N3CCCC3)c2)cc1.
What is the InChIKey of ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is GEVYMNPZWBTPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-2-32-23(30)17-8-10-19(11-9-17)27-24(31)28-20-7-5-6-18(16-20)21-22(26-13-12-25-21)29-14-3-4-15-29/h5-13,16H,2-4,14-15H2,1H3,(H2,27,28,31).
What are the key properties of ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate?
ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 431.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 71839987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).