methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate

C16H16ClN3O3 — CID 122140863

IUPACmethyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC(C)c2ccncc2)cc1Cl
InChIInChI=1S/C16H16ClN3O3/c1-10(11-5-7-18-8-6-11)19-16(22)20-12-3-4-13(14(17)9-12)15(21)23-2/h3-10H,1-2H3,(H2,19,20,22)
InChIKeyCYUDRGOWGAXHSE-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.40
Rot. Bonds4

About methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate

methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate (PubChem CID 122140863) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate
PubChem CID122140863
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Namemethyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC(C)c2ccncc2)cc1Cl
InChIInChI=1S/C16H16ClN3O3/c1-10(11-5-7-18-8-6-11)19-16(22)20-12-3-4-13(14(17)9-12)15(21)23-2/h3-10H,1-2H3,(H2,19,20,22)
InChIKeyCYUDRGOWGAXHSE-UHFFFAOYSA-N
XLogP3.40
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-3-methoxyphenyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 99841259
1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 95686874
methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate
CID 124619225
1-(4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
CID 45147289
2-chloro-4-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]carbamoylamino]benzamide
CID 97244800
1-naphthalen-2-yl-3-(1-pyridin-4-ylethyl)urea
CID 45147279
methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate
CID 119329500
1-[3-(1-aminoethyl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 61340581
1-(1H-pyrazol-4-yl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 95130503
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 29039496
1-(4-ethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 40637158
2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 62842850

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate?
The IUPAC name of methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate (CID 122140863) is methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate?
The canonical SMILES for methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate is COC(=O)c1ccc(NC(=O)NC(C)c2ccncc2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate?
The InChIKey is CYUDRGOWGAXHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-10(11-5-7-18-8-6-11)19-16(22)20-12-3-4-13(14(17)9-12)15(21)23-2/h3-10H,1-2H3,(H2,19,20,22).
What are the key properties of methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate?
methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate has a molecular weight of 333.78 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate is sourced from PubChem (CID 122140863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).