benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate

C20H20N4O4 — CID 66618835

IUPACbenzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate
SMILESCOc1cc(C(=O)NNC(=O)OCc2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H20N4O4/c1-14-11-24(13-21-14)17-9-8-16(10-18(17)27-2)19(25)22-23-20(26)28-12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyVYESCFCYICJQRD-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.76
Rot. Bonds5

About benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate

benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate (PubChem CID 66618835) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate
PubChem CID66618835
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Namebenzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate
SMILESCOc1cc(C(=O)NNC(=O)OCc2ccccc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H20N4O4/c1-14-11-24(13-21-14)17-9-8-16(10-18(17)27-2)19(25)22-23-20(26)28-12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyVYESCFCYICJQRD-UHFFFAOYSA-N
XLogP2.76
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate?
The IUPAC name of benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate (CID 66618835) is benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate.
What is the SMILES notation for benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate?
The canonical SMILES for benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate is COc1cc(C(=O)NNC(=O)OCc2ccccc2)ccc1-n1cnc(C)c1.
What is the InChIKey of benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate?
The InChIKey is VYESCFCYICJQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-14-11-24(13-21-14)17-9-8-16(10-18(17)27-2)19(25)22-23-20(26)28-12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate?
benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate has a molecular weight of 380.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate is sourced from PubChem (CID 66618835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).