2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride

C20H37Cl2N5 — CID 67333913

IUPAC2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(C)/C(=N/Cc1ccccc1)NCCCCCCCCCC
InChIInChI=1S/C20H35N5.2ClH/c1-3-4-5-6-7-8-9-13-16-23-20(25(2)19(21)22)24-17-18-14-11-10-12-15-18;;/h10-12,14-15H,3-9,13,16-17H2,1-2H3,(H3,21,22)(H,23,24);2*1H
InChIKeyMTIXNTXUJFZSOO-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.94
Rot. Bonds11

About 2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride

2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride (PubChem CID 67333913) has the molecular formula C20H37Cl2N5 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride.

Molecular Properties

Compound Name2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride
PubChem CID67333913
Molecular FormulaC20H37Cl2N5
Molecular Weight418.46 g/mol
Exact Mass417.24
IUPAC Name2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(C)/C(=N/Cc1ccccc1)NCCCCCCCCCC
InChIInChI=1S/C20H35N5.2ClH/c1-3-4-5-6-7-8-9-13-16-23-20(25(2)19(21)22)24-17-18-14-11-10-12-15-18;;/h10-12,14-15H,3-9,13,16-17H2,1-2H3,(H3,21,22)(H,23,24);2*1H
InChIKeyMTIXNTXUJFZSOO-UHFFFAOYSA-N
XLogP4.94
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-benzyl-1-carbamimidoyl-1-propylguanidine
CID 24839408
2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine
CID 111060043
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061
2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032058
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
1-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-methylguanidine;hydrochloride
CID 24839279

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride?
The IUPAC name of 2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride (CID 67333913) is 2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride.
What is the SMILES notation for 2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride?
The canonical SMILES for 2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride is Cl.Cl.[H]/N=C(\N)N(C)/C(=N/Cc1ccccc1)NCCCCCCCCCC.
What is the InChIKey of 2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride?
The InChIKey is MTIXNTXUJFZSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.2ClH/c1-3-4-5-6-7-8-9-13-16-23-20(25(2)19(21)22)24-17-18-14-11-10-12-15-18;;/h10-12,14-15H,3-9,13,16-17H2,1-2H3,(H3,21,22)(H,23,24);2*1H.
What are the key properties of 2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride?
2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride has a molecular weight of 418.46 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-carbamimidoyl-3-decyl-1-methylguanidine;dihydrochloride is sourced from PubChem (CID 67333913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).