2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide

C16H23N3O4 — CID 126435497

IUPAC2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide
SMILESCOc1ccc(NC(=O)NCCC[C@H]2CCOC2)cc1C(N)=O
InChIInChI=1S/C16H23N3O4/c1-22-14-5-4-12(9-13(14)15(17)20)19-16(21)18-7-2-3-11-6-8-23-10-11/h4-5,9,11H,2-3,6-8,10H2,1H3,(H2,17,20)(H2,18,19,21)/t11-/m0/s1
InChIKeyXFBRCJBLUCJSKH-NSHDSACASA-N
MW321.38 g/mol
LogP1.73
Rot. Bonds7

About 2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide

2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide (PubChem CID 126435497) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide.

Molecular Properties

Compound Name2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide
PubChem CID126435497
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide
SMILESCOc1ccc(NC(=O)NCCC[C@H]2CCOC2)cc1C(N)=O
InChIInChI=1S/C16H23N3O4/c1-22-14-5-4-12(9-13(14)15(17)20)19-16(21)18-7-2-3-11-6-8-23-10-11/h4-5,9,11H,2-3,6-8,10H2,1H3,(H2,17,20)(H2,18,19,21)/t11-/m0/s1
InChIKeyXFBRCJBLUCJSKH-NSHDSACASA-N
XLogP1.73
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3R)-oxolan-3-yl]propyl]-3-(4-sulfamoylphenyl)urea
CID 125179663
2-methoxy-4-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107209471
1-[3-(methanesulfonamido)-4-methoxyphenyl]-3-[2-(oxan-3-yl)ethyl]urea
CID 118777650
N-(3-amino-4-methoxyphenyl)-3-(oxolan-3-yl)propanamide
CID 119419889
N,N-dimethyl-3-[4-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]phenyl]propanamide
CID 97453984
N,N-dimethyl-3-[4-[3-[(3R)-oxolan-3-yl]propylcarbamoylamino]phenyl]propanamide
CID 97453983
N,N-dimethyl-3-[4-[3-(oxolan-3-yl)propylcarbamoylamino]phenyl]propanamide
CID 72919753
1-[6-(2-methoxyphenoxy)-3-pyridinyl]-3-[2-(oxan-3-yl)ethyl]urea
CID 118763888
1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea
CID 118762287
1-(2-chloro-4,6-dimethylphenyl)-3-[3-[(3S)-oxolan-3-yl]propyl]urea
CID 97437249
1-[2-(2-fluorophenoxy)phenyl]-3-[3-[(3R)-oxolan-3-yl]propyl]urea
CID 97437885
1-[2-(2-fluorophenoxy)phenyl]-3-[3-[(3S)-oxolan-3-yl]propyl]urea
CID 97437886

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide?
The IUPAC name of 2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide (CID 126435497) is 2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide.
What is the SMILES notation for 2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide?
The canonical SMILES for 2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide is COc1ccc(NC(=O)NCCC[C@H]2CCOC2)cc1C(N)=O.
What is the InChIKey of 2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide?
The InChIKey is XFBRCJBLUCJSKH-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N3O4/c1-22-14-5-4-12(9-13(14)15(17)20)19-16(21)18-7-2-3-11-6-8-23-10-11/h4-5,9,11H,2-3,6-8,10H2,1H3,(H2,17,20)(H2,18,19,21)/t11-/m0/s1.
What are the key properties of 2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide?
2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide has a molecular weight of 321.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-[(3S)-oxolan-3-yl]propylcarbamoylamino]benzamide is sourced from PubChem (CID 126435497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).