3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide

C23H27N5O2 — CID 111591321

IUPAC3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C23H27N5O2/c1-16-7-9-18(10-8-16)22-28-20(15-30-22)14-27-23(24-3)26-12-11-25-21(29)19-6-4-5-17(2)13-19/h4-10,13,15H,11-12,14H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyBZRPDSNLPOLMPF-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.05
Rot. Bonds7

About 3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide

3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111591321) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111591321
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C23H27N5O2/c1-16-7-9-18(10-8-16)22-28-20(15-30-22)14-27-23(24-3)26-12-11-25-21(29)19-6-4-5-17(2)13-19/h4-10,13,15H,11-12,14H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyBZRPDSNLPOLMPF-UHFFFAOYSA-N
XLogP3.05
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111591174
3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111591719
N-butan-2-yl-3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111591565
3-[[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111591718
3-methyl-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111258575
3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111590273
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111591534
1-(3-methoxypropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591877
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 111590257
N-ethyl-3-[[[ethylamino-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111591181
3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111591351
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111551724

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111591321) is 3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1cccc(C)c1)NCc1coc(-c2ccc(C)cc2)n1.
What is the InChIKey of 3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is BZRPDSNLPOLMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-16-7-9-18(10-8-16)22-28-20(15-30-22)14-27-23(24-3)26-12-11-25-21(29)19-6-4-5-17(2)13-19/h4-10,13,15H,11-12,14H2,1-3H3,(H,25,29)(H2,24,26,27).
What are the key properties of 3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide?
3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 405.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111591321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).