1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C18H28BrN3O2 — CID 111292953

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C18H28BrN3O2/c1-20-18(22(2)13-15-6-8-16(19)9-7-15)21-10-4-11-23-14-17-5-3-12-24-17/h6-9,17H,3-5,10-14H2,1-2H3,(H,20,21)
InChIKeyORBAMTPNWLTLCE-UHFFFAOYSA-N
MW398.35 g/mol
LogP3.04
Rot. Bonds8

About 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111292953) has the molecular formula C18H28BrN3O2 and a molecular weight of 398.35 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111292953
Molecular FormulaC18H28BrN3O2
Molecular Weight398.35 g/mol
Exact Mass397.14
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C18H28BrN3O2/c1-20-18(22(2)13-15-6-8-16(19)9-7-15)21-10-4-11-23-14-17-5-3-12-24-17/h6-9,17H,3-5,10-14H2,1-2H3,(H,20,21)
InChIKeyORBAMTPNWLTLCE-UHFFFAOYSA-N
XLogP3.04
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111282873
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 109422201
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408363
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 75421275
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
N,N-dimethyl-4-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111409701
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111292922
1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine
CID 111294289
3-(3-cyclopentyloxypropyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306551
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 86777646

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111292953) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCCO1)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is ORBAMTPNWLTLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O2/c1-20-18(22(2)13-15-6-8-16(19)9-7-15)21-10-4-11-23-14-17-5-3-12-24-17/h6-9,17H,3-5,10-14H2,1-2H3,(H,20,21).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 398.35 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111292953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).