methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate

C16H21FN2O4 — CID 86994017

IUPACmethyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)NCCCOCC2CC2)c1
InChIInChI=1S/C16H21FN2O4/c1-22-15(20)12-5-6-13(17)14(9-12)19-16(21)18-7-2-8-23-10-11-3-4-11/h5-6,9,11H,2-4,7-8,10H2,1H3,(H2,18,19,21)
InChIKeyAZSZGYYKTVSXBU-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.55
Rot. Bonds8

About methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate

methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate (PubChem CID 86994017) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate
PubChem CID86994017
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Namemethyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)NCCCOCC2CC2)c1
InChIInChI=1S/C16H21FN2O4/c1-22-15(20)12-5-6-13(17)14(9-12)19-16(21)18-7-2-8-23-10-11-3-4-11/h5-6,9,11H,2-4,7-8,10H2,1H3,(H2,18,19,21)
InChIKeyAZSZGYYKTVSXBU-UHFFFAOYSA-N
XLogP2.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-5-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110020612
1-(2,5-difluorophenyl)-3-(3-methoxypropyl)urea
CID 47193946
1-(2-fluorophenyl)-3-[3-(2-methoxyethoxy)propyl]urea
CID 24588095
3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47818496
1-[3-(cyclopropylmethoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 47133545
N-[3-(cyclopropylmethoxy)propyl]-3,4,5-trifluorobenzamide
CID 63189178
5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-fluorobenzamide
CID 60676397
3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82942345
1-(2-fluorophenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea
CID 40881806
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dichlorophenyl)urea
CID 17466807
methyl 3-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-4-fluorobenzoate
CID 86994013
methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate
CID 52593675

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate (CID 86994017) is methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)NCCCOCC2CC2)c1.
What is the InChIKey of methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate?
The InChIKey is AZSZGYYKTVSXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-22-15(20)12-5-6-13(17)14(9-12)19-16(21)18-7-2-8-23-10-11-3-4-11/h5-6,9,11H,2-4,7-8,10H2,1H3,(H2,18,19,21).
What are the key properties of methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate?
methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate has a molecular weight of 324.35 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate is sourced from PubChem (CID 86994017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).