[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid

C16H20N4O4 — CID 141211064

IUPAC[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCc1ncc(-c2ccc(NC(=O)O)cc2)[nH]1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(23)18-9-13-17-8-12(20-13)10-4-6-11(7-5-10)19-14(21)22/h4-8,19H,9H2,1-3H3,(H,17,20)(H,18,23)(H,21,22)
InChIKeyXZSOSUZQFFXCMQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.19
Rot. Bonds4

About [4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid

[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid (PubChem CID 141211064) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is [4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid
PubChem CID141211064
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCc1ncc(-c2ccc(NC(=O)O)cc2)[nH]1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(23)18-9-13-17-8-12(20-13)10-4-6-11(7-5-10)19-14(21)22/h4-8,19H,9H2,1-3H3,(H,17,20)(H,18,23)(H,21,22)
InChIKeyXZSOSUZQFFXCMQ-UHFFFAOYSA-N
XLogP3.19
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 102970557
tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201538
tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate
CID 91372126
tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 102970592
tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate
CID 59151723
benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate
CID 130414858
tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 71873191
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886899
tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate
CID 141363740
tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730593
tert-butyl N-methyl-N-[[5-(4-phenylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 67214930

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid?
The IUPAC name of [4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid (CID 141211064) is [4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid is CC(C)(C)OC(=O)NCc1ncc(-c2ccc(NC(=O)O)cc2)[nH]1.
What is the InChIKey of [4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid?
The InChIKey is XZSOSUZQFFXCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-16(2,3)24-15(23)18-9-13-17-8-12(20-13)10-4-6-11(7-5-10)19-14(21)22/h4-8,19H,9H2,1-3H3,(H,17,20)(H,18,23)(H,21,22).
What are the key properties of [4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid?
[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid has a molecular weight of 332.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 141211064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).