ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate

C20H25N3O3 — CID 171679582

IUPACethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC(CC(C)C)c2ccccn2)cc1
InChIInChI=1S/C20H25N3O3/c1-4-26-19(24)15-8-10-16(11-9-15)22-20(25)23-18(13-14(2)3)17-7-5-6-12-21-17/h5-12,14,18H,4,13H2,1-3H3,(H2,22,23,25)
InChIKeyKHUGABBTBIXLSS-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.17
Rot. Bonds7

About ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate

ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate (PubChem CID 171679582) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate
PubChem CID171679582
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC(CC(C)C)c2ccccn2)cc1
InChIInChI=1S/C20H25N3O3/c1-4-26-19(24)15-8-10-16(11-9-15)22-20(25)23-18(13-14(2)3)17-7-5-6-12-21-17/h5-12,14,18H,4,13H2,1-3H3,(H2,22,23,25)
InChIKeyKHUGABBTBIXLSS-UHFFFAOYSA-N
XLogP4.17
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate
CID 2964289
propyl 4-(1-pyridin-2-ylethylamino)benzoate
CID 43139647
ethyl 4-(1-pyridin-2-ylethylsulfamoyl)benzoate
CID 4878822
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]benzoate
CID 156597569
ethyl 4-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 108991621
ethyl 4-(quinolin-6-ylcarbamoylamino)benzoate
CID 165177435
N,N-dipropyl-4-(1-pyridin-2-ylethylcarbamoylamino)benzamide
CID 51118854
ethyl 4-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]benzoate
CID 70396945
ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321695
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
4-amino-3-(1-aminoethyl)-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide
CID 134567033

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate (CID 171679582) is ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NC(CC(C)C)c2ccccn2)cc1.
What is the InChIKey of ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate?
The InChIKey is KHUGABBTBIXLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-26-19(24)15-8-10-16(11-9-15)22-20(25)23-18(13-14(2)3)17-7-5-6-12-21-17/h5-12,14,18H,4,13H2,1-3H3,(H2,22,23,25).
What are the key properties of ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate?
ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate has a molecular weight of 355.44 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-1-pyridin-2-ylbutyl)carbamoylamino]benzoate is sourced from PubChem (CID 171679582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).