N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide

C17H23N5O2 — CID 11099546

IUPACN-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide
SMILESCCCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)co1
InChIInChI=1S/C17H23N5O2/c1-3-4-8-19-16(18)22-17-21-15(11-24-17)14-7-5-6-13(9-14)10-20-12(2)23/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,20,23)(H3,18,19,21,22)
InChIKeyLCUVLRBXAYPILL-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.50
Rot. Bonds7

About N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide

N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide (PubChem CID 11099546) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide
PubChem CID11099546
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC NameN-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide
SMILESCCCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)co1
InChIInChI=1S/C17H23N5O2/c1-3-4-8-19-16(18)22-17-21-15(11-24-17)14-7-5-6-13(9-14)10-20-12(2)23/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,20,23)(H3,18,19,21,22)
InChIKeyLCUVLRBXAYPILL-UHFFFAOYSA-N
XLogP2.50
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide (CID 11099546) is N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide is CCCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)co1.
What is the InChIKey of N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide?
The InChIKey is LCUVLRBXAYPILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-3-4-8-19-16(18)22-17-21-15(11-24-17)14-7-5-6-13(9-14)10-20-12(2)23/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,20,23)(H3,18,19,21,22).
What are the key properties of N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide?
N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide has a molecular weight of 329.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[(N'-butylcarbamimidoyl)amino]-1,3-oxazol-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 11099546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).