methyl 4-(pentan-2-ylcarbamoylamino)benzoate

C14H20N2O3 — CID 47039918

IUPACmethyl 4-(pentan-2-ylcarbamoylamino)benzoate
SMILESCCCC(C)NC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H20N2O3/c1-4-5-10(2)15-14(18)16-12-8-6-11(7-9-12)13(17)19-3/h6-10H,4-5H2,1-3H3,(H2,15,16,18)
InChIKeyWJAHDZTWOCLECI-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.78
Rot. Bonds5

About methyl 4-(pentan-2-ylcarbamoylamino)benzoate

methyl 4-(pentan-2-ylcarbamoylamino)benzoate (PubChem CID 47039918) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-(pentan-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(pentan-2-ylcarbamoylamino)benzoate
PubChem CID47039918
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 4-(pentan-2-ylcarbamoylamino)benzoate
SMILESCCCC(C)NC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H20N2O3/c1-4-5-10(2)15-14(18)16-12-8-6-11(7-9-12)13(17)19-3/h6-10H,4-5H2,1-3H3,(H2,15,16,18)
InChIKeyWJAHDZTWOCLECI-UHFFFAOYSA-N
XLogP2.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17201378
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
CID 94152562
methyl 4-[2-(aminomethyl)pentanoylamino]benzoate
CID 65229383
4-acetamido-N-pentan-2-ylbenzamide
CID 2885822
methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate
CID 166872286
1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
CID 41098235
methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
CID 125175288
4-(2-methylpropanoylamino)-N-[(2S)-pentan-2-yl]benzamide
CID 977274
methyl 4-[3-(methylamino)butanoylamino]benzoate
CID 112514600
4-(2-methylpropanoylamino)-N-[(2R)-pentan-2-yl]benzamide
CID 977275
N-butan-2-yl-4-(5-methylhexan-2-ylcarbamoylamino)benzamide
CID 60569862

Frequently Asked Questions

What is the IUPAC name of methyl 4-(pentan-2-ylcarbamoylamino)benzoate?
The IUPAC name of methyl 4-(pentan-2-ylcarbamoylamino)benzoate (CID 47039918) is methyl 4-(pentan-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 4-(pentan-2-ylcarbamoylamino)benzoate?
The canonical SMILES for methyl 4-(pentan-2-ylcarbamoylamino)benzoate is CCCC(C)NC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(pentan-2-ylcarbamoylamino)benzoate?
The InChIKey is WJAHDZTWOCLECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-5-10(2)15-14(18)16-12-8-6-11(7-9-12)13(17)19-3/h6-10H,4-5H2,1-3H3,(H2,15,16,18).
What are the key properties of methyl 4-(pentan-2-ylcarbamoylamino)benzoate?
methyl 4-(pentan-2-ylcarbamoylamino)benzoate has a molecular weight of 264.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pentan-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 47039918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).