N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide

C18H25N5O2 — CID 111585301

IUPACN-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C18H25N5O2/c1-12(2)16-9-15(25-23-16)11-22-18(20-4)21-10-13-5-7-14(8-6-13)17(24)19-3/h5-9,12H,10-11H2,1-4H3,(H,19,24)(H2,20,21,22)
InChIKeyAIUXWWSEAXLZOA-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.02
Rot. Bonds6

About N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide

N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111585301) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111585301
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC NameN-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C18H25N5O2/c1-12(2)16-9-15(25-23-16)11-22-18(20-4)21-10-13-5-7-14(8-6-13)17(24)19-3/h5-9,12H,10-11H2,1-4H3,(H,19,24)(H2,20,21,22)
InChIKeyAIUXWWSEAXLZOA-UHFFFAOYSA-N
XLogP2.02
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585157
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586788
N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide
CID 111585919
N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide
CID 111584400
3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111586650
N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111584399
N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111675929
3-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111584246
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586490
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584664
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
CID 111125420
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587159

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111585301) is N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(=O)NC)cc1)NCc1cc(C(C)C)no1.
What is the InChIKey of N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is AIUXWWSEAXLZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12(2)16-9-15(25-23-16)11-22-18(20-4)21-10-13-5-7-14(8-6-13)17(24)19-3/h5-9,12H,10-11H2,1-4H3,(H,19,24)(H2,20,21,22).
What are the key properties of N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide?
N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 343.43 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111585301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).