1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine

C19H31Cl2N5 — CID 15233180

IUPAC1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine
SMILESCCCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H31Cl2N5/c1-2-3-4-5-6-7-8-9-12-24-18(22)26-19(23)25-14-15-10-11-16(20)17(21)13-15/h10-11,13H,2-9,12,14H2,1H3,(H5,22,23,24,25,26)
InChIKeyINOKEBQHSMJBEO-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.85
Rot. Bonds11

About 1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine

1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine (PubChem CID 15233180) has the molecular formula C19H31Cl2N5 and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine
PubChem CID15233180
Molecular FormulaC19H31Cl2N5
Molecular Weight400.40 g/mol
Exact Mass399.20
IUPAC Name1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine
SMILESCCCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H31Cl2N5/c1-2-3-4-5-6-7-8-9-12-24-18(22)26-19(23)25-14-15-10-11-16(20)17(21)13-15/h10-11,13H,2-9,12,14H2,1H3,(H5,22,23,24,25,26)
InChIKeyINOKEBQHSMJBEO-UHFFFAOYSA-N
XLogP4.85
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of 1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine?
The IUPAC name of 1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine (CID 15233180) is 1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine.
What is the SMILES notation for 1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine?
The canonical SMILES for 1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine is CCCCCCCCCC/N=C(\N)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine?
The InChIKey is INOKEBQHSMJBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Cl2N5/c1-2-3-4-5-6-7-8-9-12-24-18(22)26-19(23)25-14-15-10-11-16(20)17(21)13-15/h10-11,13H,2-9,12,14H2,1H3,(H5,22,23,24,25,26).
What are the key properties of 1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine?
1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine has a molecular weight of 400.40 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-decylcarbamimidoyl)-2-[(3,4-dichlorophenyl)methyl]guanidine is sourced from PubChem (CID 15233180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).