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

C22H34N6O2 — CID 111676446

IUPAC1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCC(CC)c1cc(CN/C(=N\C)NCc2ccc(NC(=O)NC(C)C)cc2)on1
InChIInChI=1S/C22H34N6O2/c1-6-17(7-2)20-12-19(30-28-20)14-25-21(23-5)24-13-16-8-10-18(11-9-16)27-22(29)26-15(3)4/h8-12,15,17H,6-7,13-14H2,1-5H3,(H2,23,24,25)(H2,26,27,29)
InChIKeyCHIDPZNPTJQQTG-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.97
Rot. Bonds9

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

1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111676446) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111676446
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC Name1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCC(CC)c1cc(CN/C(=N\C)NCc2ccc(NC(=O)NC(C)C)cc2)on1
InChIInChI=1S/C22H34N6O2/c1-6-17(7-2)20-12-19(30-28-20)14-25-21(23-5)24-13-16-8-10-18(11-9-16)27-22(29)26-15(3)4/h8-12,15,17H,6-7,13-14H2,1-5H3,(H2,23,24,25)(H2,26,27,29)
InChIKeyCHIDPZNPTJQQTG-UHFFFAOYSA-N
XLogP3.97
TPSA103.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.97
H-Bond Donors ≤ 54
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

methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111675753
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111512953
N,N-dimethyl-4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111675929
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111676395
1-[4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111245469
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675258
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675937
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676469
2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111675459
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676280
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111675745
1-[4-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111636009

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (CID 111676446) is 1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is CCC(CC)c1cc(CN/C(=N\C)NCc2ccc(NC(=O)NC(C)C)cc2)on1.
What is the InChIKey of 1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is CHIDPZNPTJQQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-6-17(7-2)20-12-19(30-28-20)14-25-21(23-5)24-13-16-8-10-18(11-9-16)27-22(29)26-15(3)4/h8-12,15,17H,6-7,13-14H2,1-5H3,(H2,23,24,25)(H2,26,27,29).
What are the key properties of 1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 414.55 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111676446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).