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

C18H25N5O2 — CID 111585919

IUPACN-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCC(=O)NCc1ccccc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C18H25N5O2/c1-13(2)16-9-15(25-23-16)11-21-18(19-3)22-12-17(24)20-10-14-7-5-4-6-8-14/h4-9,13H,10-12H2,1-3H3,(H,20,24)(H2,19,21,22)
InChIKeyYGSOCQUTLUZPIL-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.78
Rot. Bonds7

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

N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111585919) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111585919
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC NameN-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCC(=O)NCc1ccccc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C18H25N5O2/c1-13(2)16-9-15(25-23-16)11-21-18(19-3)22-12-17(24)20-10-14-7-5-4-6-8-14/h4-9,13H,10-12H2,1-3H3,(H,20,24)(H2,19,21,22)
InChIKeyYGSOCQUTLUZPIL-UHFFFAOYSA-N
XLogP1.78
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.78
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

N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide
CID 111584400
N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111584399
N-[3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111585245
N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111585301
3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111586650
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585157
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585575
N-benzyl-N-methyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111585956
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586788
2-methyl-1-[3-(2-phenylethoxy)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587294
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584707
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585663

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide (CID 111585919) is N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide is C/N=C(/NCC(=O)NCc1ccccc1)NCc1cc(C(C)C)no1.
What is the InChIKey of N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is YGSOCQUTLUZPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13(2)16-9-15(25-23-16)11-21-18(19-3)22-12-17(24)20-10-14-7-5-4-6-8-14/h4-9,13H,10-12H2,1-3H3,(H,20,24)(H2,19,21,22).
What are the key properties of N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide?
N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 343.43 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111585919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).