methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate

C17H23N5O3 — CID 109430769

IUPACmethyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)NCc1nc(C)c(C)o1
InChIInChI=1S/C17H23N5O3/c1-11-12(2)25-15(21-11)10-20-16(18-3)19-9-13-5-7-14(8-6-13)22-17(23)24-4/h5-8H,9-10H2,1-4H3,(H,22,23)(H2,18,19,20)
InChIKeyHQXVJHGBYXURKH-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.33
Rot. Bonds5

About methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate (PubChem CID 109430769) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
PubChem CID109430769
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Namemethyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)NCc1nc(C)c(C)o1
InChIInChI=1S/C17H23N5O3/c1-11-12(2)25-15(21-11)10-20-16(18-3)19-9-13-5-7-14(8-6-13)22-17(23)24-4/h5-8H,9-10H2,1-4H3,(H,22,23)(H2,18,19,20)
InChIKeyHQXVJHGBYXURKH-UHFFFAOYSA-N
XLogP2.33
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate with MolForge

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Related Compounds

N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 109428467
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111130813
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111231923
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 109432261
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885257
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methylguanidine
CID 109428335
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394036
methyl N-[4-[[[N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111952908
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853568
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 109428925
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109432293
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431227

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate (CID 109430769) is methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate is C/N=C(/NCc1ccc(NC(=O)OC)cc1)NCc1nc(C)c(C)o1.
What is the InChIKey of methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
The InChIKey is HQXVJHGBYXURKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-11-12(2)25-15(21-11)10-20-16(18-3)19-9-13-5-7-14(8-6-13)22-17(23)24-4/h5-8H,9-10H2,1-4H3,(H,22,23)(H2,18,19,20).
What are the key properties of methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate has a molecular weight of 345.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 109430769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).