2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride

C21H36Cl2N8O — CID 176546368

IUPAC2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride
SMILESCC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1.Cl.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C15H20ClN3O.C6H15N5.ClH/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11;1-2-3-4-10-6(9)11-5(7)8;/h4-7,9-10,13-14,20H,8H2,1-3H3;2-4H2,1H3,(H6,7,8,9,10,11);1H/t13-,14+;;/m0../s1
InChIKeyAVRPTSODJRQOBU-WICJZZOFSA-N
MW487.48 g/mol
LogP3.13
Rot. Bonds7

About 2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride

2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride (PubChem CID 176546368) has the molecular formula C21H36Cl2N8O and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride.

Molecular Properties

Compound Name2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride
PubChem CID176546368
Molecular FormulaC21H36Cl2N8O
Molecular Weight487.48 g/mol
Exact Mass486.24
IUPAC Name2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride
SMILESCC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1.Cl.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C15H20ClN3O.C6H15N5.ClH/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11;1-2-3-4-10-6(9)11-5(7)8;/h4-7,9-10,13-14,20H,8H2,1-3H3;2-4H2,1H3,(H6,7,8,9,10,11);1H/t13-,14+;;/m0../s1
InChIKeyAVRPTSODJRQOBU-WICJZZOFSA-N
XLogP3.13
TPSA151.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride?
The IUPAC name of 2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride (CID 176546368) is 2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride.
What is the SMILES notation for 2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride?
The canonical SMILES for 2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride is CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1.Cl.[H]/N=C(\N)N/C(N)=N/CCCC.
What is the InChIKey of 2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride?
The InChIKey is AVRPTSODJRQOBU-WICJZZOFSA-N. The full InChI is InChI=1S/C15H20ClN3O.C6H15N5.ClH/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11;1-2-3-4-10-6(9)11-5(7)8;/h4-7,9-10,13-14,20H,8H2,1-3H3;2-4H2,1H3,(H6,7,8,9,10,11);1H/t13-,14+;;/m0../s1.
What are the key properties of 2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride?
2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride has a molecular weight of 487.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride is sourced from PubChem (CID 176546368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).