1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

C25H40N6O — CID 111594498

IUPAC1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C25H40N6O/c1-25(2,3)22-18-28-23(32-22)19-29-24(26-4)27-12-8-9-13-30-14-16-31(17-15-30)20-21-10-6-5-7-11-21/h5-7,10-11,18H,8-9,12-17,19-20H2,1-4H3,(H2,26,27,29)
InChIKeyBVFADDOCDDNYDS-UHFFFAOYSA-N
MW440.64 g/mol
LogP3.24
Rot. Bonds9

About 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 111594498) has the molecular formula C25H40N6O and a molecular weight of 440.64 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID111594498
Molecular FormulaC25H40N6O
Molecular Weight440.64 g/mol
Exact Mass440.33
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C25H40N6O/c1-25(2,3)22-18-28-23(32-22)19-29-24(26-4)27-12-8-9-13-30-14-16-31(17-15-30)20-21-10-6-5-7-11-21/h5-7,10-11,18H,8-9,12-17,19-20H2,1-4H3,(H2,26,27,29)
InChIKeyBVFADDOCDDNYDS-UHFFFAOYSA-N
XLogP3.24
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine with MolForge

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Related Compounds

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-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111593912
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109429611
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111592942
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111594291
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 111594897
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111592654
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415768
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975661
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266646
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111594888

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (CID 111594498) is 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is C/N=C(/NCCCCN1CCN(Cc2ccccc2)CC1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is BVFADDOCDDNYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O/c1-25(2,3)22-18-28-23(32-22)19-29-24(26-4)27-12-8-9-13-30-14-16-31(17-15-30)20-21-10-6-5-7-11-21/h5-7,10-11,18H,8-9,12-17,19-20H2,1-4H3,(H2,26,27,29).
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 440.64 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)butyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111594498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).