tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate

C19H25N5O5 — CID 66790958

IUPACtert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate
SMILESCOc1cc(C(=O)NCC(=O)NNC(=O)OC(C)(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C19H25N5O5/c1-12-10-24(11-21-12)14-7-6-13(8-15(14)28-5)17(26)20-9-16(25)22-23-18(27)29-19(2,3)4/h6-8,10-11H,9H2,1-5H3,(H,20,26)(H,22,25)(H,23,27)
InChIKeyKWOYHYZHHUKDKI-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.48
Rot. Bonds5

About tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate

tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate (PubChem CID 66790958) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate
PubChem CID66790958
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Nametert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate
SMILESCOc1cc(C(=O)NCC(=O)NNC(=O)OC(C)(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C19H25N5O5/c1-12-10-24(11-21-12)14-7-6-13(8-15(14)28-5)17(26)20-9-16(25)22-23-18(27)29-19(2,3)4/h6-8,10-11H,9H2,1-5H3,(H,20,26)(H,22,25)(H,23,27)
InChIKeyKWOYHYZHHUKDKI-UHFFFAOYSA-N
XLogP1.48
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate
CID 66618835
3-methoxy-4-(4-methylimidazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)benzamide
CID 66790742
3-methoxy-N-[[1-(4-methoxyphenyl)cyclopentyl]methyl]-4-(4-methylimidazol-1-yl)benzamide
CID 66791325
3-methoxy-N-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]-4-(4-methylimidazol-1-yl)benzamide
CID 66790975
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
CID 46899094
3-methoxy-4-(4-methylimidazol-1-yl)-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide
CID 66791241
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]acetamide
CID 72543944
methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 138683323
3-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzamide
CID 67807911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate (CID 66790958) is tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate is COc1cc(C(=O)NCC(=O)NNC(=O)OC(C)(C)C)ccc1-n1cnc(C)c1.
What is the InChIKey of tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate?
The InChIKey is KWOYHYZHHUKDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-12-10-24(11-21-12)14-7-6-13(8-15(14)28-5)17(26)20-9-16(25)22-23-18(27)29-19(2,3)4/h6-8,10-11H,9H2,1-5H3,(H,20,26)(H,22,25)(H,23,27).
What are the key properties of tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate?
tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate has a molecular weight of 403.44 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]acetyl]amino]carbamate is sourced from PubChem (CID 66790958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).