2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine

C21H37N5O — CID 111686690

IUPAC2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C21H37N5O/c1-18-9-5-6-10-20(18)27-19(2)17-24-21(22-3)23-11-7-13-26-14-8-12-25(4)15-16-26/h5-6,9-10,19H,7-8,11-17H2,1-4H3,(H2,22,23,24)
InChIKeyBBUJFJNBVJXAEY-UHFFFAOYSA-N
MW375.56 g/mol
LogP1.95
Rot. Bonds8

About 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine

2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine (PubChem CID 111686690) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine
PubChem CID111686690
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C21H37N5O/c1-18-9-5-6-10-20(18)27-19(2)17-24-21(22-3)23-11-7-13-26-14-8-12-25(4)15-16-26/h5-6,9-10,19H,7-8,11-17H2,1-4H3,(H2,22,23,24)
InChIKeyBBUJFJNBVJXAEY-UHFFFAOYSA-N
XLogP1.95
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.95
H-Bond Donors ≤ 52
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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Related Compounds

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111680502
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111679503
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111686957
1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111686720
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677108
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111503165
1-(2,3-diphenylpropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 109389699
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110948836
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111361922
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243473

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine (CID 111686690) is 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine is C/N=C(/NCCCN1CCCN(C)CC1)NCC(C)Oc1ccccc1C.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine?
The InChIKey is BBUJFJNBVJXAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-18-9-5-6-10-20(18)27-19(2)17-24-21(22-3)23-11-7-13-26-14-8-12-25(4)15-16-26/h5-6,9-10,19H,7-8,11-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine?
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine has a molecular weight of 375.56 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 111686690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).