4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

C17H30IN5O2 — CID 111593407

IUPAC4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C17H29N5O2.HI/c1-17(2,3)13-10-20-15(24-13)11-21-16(18-4)19-9-5-6-14(23)22-12-7-8-12;/h10,12H,5-9,11H2,1-4H3,(H,22,23)(H2,18,19,21);1H
InChIKeyWRVMVYFOMRLNIE-UHFFFAOYSA-N
MW463.36 g/mol
LogP2.31
Rot. Bonds7

About 4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (PubChem CID 111593407) has the molecular formula C17H30IN5O2 and a molecular weight of 463.36 g/mol. Its IUPAC name is 4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.

Molecular Properties

Compound Name4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
PubChem CID111593407
Molecular FormulaC17H30IN5O2
Molecular Weight463.36 g/mol
Exact Mass463.14
IUPAC Name4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C17H29N5O2.HI/c1-17(2,3)13-10-20-15(24-13)11-21-16(18-4)19-9-5-6-14(23)22-12-7-8-12;/h10,12H,5-9,11H2,1-4H3,(H,22,23)(H2,18,19,21);1H
InChIKeyWRVMVYFOMRLNIE-UHFFFAOYSA-N
XLogP2.31
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.31
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-cyclobutyl-2-methylguanidine
CID 119153688
ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111594073
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111594870
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111595266
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111593951
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111594871
1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111595502
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111595749
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111594654
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111594682
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111594888
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111593062

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The IUPAC name of 4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (CID 111593407) is 4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.
What is the SMILES notation for 4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The canonical SMILES for 4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is C/N=C(\NCCCC(=O)NC1CC1)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The InChIKey is WRVMVYFOMRLNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2.HI/c1-17(2,3)13-10-20-15(24-13)11-21-16(18-4)19-9-5-6-14(23)22-12-7-8-12;/h10,12H,5-9,11H2,1-4H3,(H,22,23)(H2,18,19,21);1H.
What are the key properties of 4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is sourced from PubChem (CID 111593407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).