1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine

C12H16Cl3N5O — CID 158542036

IUPAC1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine
SMILES[H]/N=C(\N)N(C(N)=NOCc1cc(Cl)c(Cl)cc1Cl)C(C)C
InChIInChI=1S/C12H16Cl3N5O/c1-6(2)20(11(16)17)12(18)19-21-5-7-3-9(14)10(15)4-8(7)13/h3-4,6H,5H2,1-2H3,(H3,16,17)(H2,18,19)
InChIKeyFZWKZPZUDNNURT-UHFFFAOYSA-N
MW352.65 g/mol
LogP3.00
Rot. Bonds4

About 1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine

1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine (PubChem CID 158542036) has the molecular formula C12H16Cl3N5O and a molecular weight of 352.65 g/mol. Its IUPAC name is 1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine.

Molecular Properties

Compound Name1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine
PubChem CID158542036
Molecular FormulaC12H16Cl3N5O
Molecular Weight352.65 g/mol
Exact Mass351.04
IUPAC Name1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine
SMILES[H]/N=C(\N)N(C(N)=NOCc1cc(Cl)c(Cl)cc1Cl)C(C)C
InChIInChI=1S/C12H16Cl3N5O/c1-6(2)20(11(16)17)12(18)19-21-5-7-3-9(14)10(15)4-8(7)13/h3-4,6H,5H2,1-2H3,(H3,16,17)(H2,18,19)
InChIKeyFZWKZPZUDNNURT-UHFFFAOYSA-N
XLogP3.00
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.65
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine?
The IUPAC name of 1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine (CID 158542036) is 1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine.
What is the SMILES notation for 1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine?
The canonical SMILES for 1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine is [H]/N=C(\N)N(C(N)=NOCc1cc(Cl)c(Cl)cc1Cl)C(C)C.
What is the InChIKey of 1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine?
The InChIKey is FZWKZPZUDNNURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N5O/c1-6(2)20(11(16)17)12(18)19-21-5-7-3-9(14)10(15)4-8(7)13/h3-4,6H,5H2,1-2H3,(H3,16,17)(H2,18,19).
What are the key properties of 1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine?
1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine has a molecular weight of 352.65 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine is sourced from PubChem (CID 158542036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).