ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate

C20H37N5O3 — CID 111675952

IUPACethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)NCc1cc(C(CC)CC)no1)CC(C)C
InChIInChI=1S/C20H37N5O3/c1-7-15(8-2)18-11-17(28-25-18)13-23-19(21-6)22-12-16(10-14(4)5)24-20(26)27-9-3/h11,14-16H,7-10,12-13H2,1-6H3,(H,24,26)(H2,21,22,23)
InChIKeyAMVDDWRISCBGSA-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.40
Rot. Bonds11

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

ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate (PubChem CID 111675952) has the molecular formula C20H37N5O3 and a molecular weight of 395.55 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
PubChem CID111675952
Molecular FormulaC20H37N5O3
Molecular Weight395.55 g/mol
Exact Mass395.29
IUPAC Nameethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)NCc1cc(C(CC)CC)no1)CC(C)C
InChIInChI=1S/C20H37N5O3/c1-7-15(8-2)18-11-17(28-25-18)13-23-19(21-6)22-12-16(10-14(4)5)24-20(26)27-9-3/h11,14-16H,7-10,12-13H2,1-6H3,(H,24,26)(H2,21,22,23)
InChIKeyAMVDDWRISCBGSA-UHFFFAOYSA-N
XLogP3.40
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.40
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'}

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Related Compounds

2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111675459
ethyl N-[4-methyl-1-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate
CID 111360673
2,2-dimethyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111676454
ethyl N-[1-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-4-methylpentan-2-yl]carbamate
CID 110945688
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676175
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675400
ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111250461
1-(3,3-dimethylbutyl)-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675950
methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111675753
ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate
CID 111128443
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111513341
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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate?
The IUPAC name of ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate (CID 111675952) is ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate is CCOC(=O)NC(CN/C(=N\C)NCc1cc(C(CC)CC)no1)CC(C)C.
What is the InChIKey of ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate?
The InChIKey is AMVDDWRISCBGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O3/c1-7-15(8-2)18-11-17(28-25-18)13-23-19(21-6)22-12-16(10-14(4)5)24-20(26)27-9-3/h11,14-16H,7-10,12-13H2,1-6H3,(H,24,26)(H2,21,22,23).
What are the key properties of ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate?
ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate has a molecular weight of 395.55 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methyl-1-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 111675952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).