1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide

C15H27Br3N6O3 — CID 173385461

IUPAC1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide
SMILESBr.Br.Br.[H]/N=C(\N)N(CCCN1CCC(C)CC1)/N=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H24N6O3.3BrH/c1-12-5-9-19(10-6-12)7-2-8-20(15(16)17)18-11-13-3-4-14(24-13)21(22)23;;;/h3-4,11-12H,2,5-10H2,1H3,(H3,16,17);3*1H/b18-11-;;;
InChIKeyMAMPRBYHDLWDNI-LVQJZLIHSA-N
MW579.13 g/mol
LogP3.57
Rot. Bonds7

About 1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide

1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide (PubChem CID 173385461) has the molecular formula C15H27Br3N6O3 and a molecular weight of 579.13 g/mol. Its IUPAC name is 1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide.

Molecular Properties

Compound Name1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide
PubChem CID173385461
Molecular FormulaC15H27Br3N6O3
Molecular Weight579.13 g/mol
Exact Mass575.97
IUPAC Name1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide
SMILESBr.Br.Br.[H]/N=C(\N)N(CCCN1CCC(C)CC1)/N=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H24N6O3.3BrH/c1-12-5-9-19(10-6-12)7-2-8-20(15(16)17)18-11-13-3-4-14(24-13)21(22)23;;;/h3-4,11-12H,2,5-10H2,1H3,(H3,16,17);3*1H/b18-11-;;;
InChIKeyMAMPRBYHDLWDNI-LVQJZLIHSA-N
XLogP3.57
TPSA124.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.13
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 134111809
1-amino-1-[3-(4-methylpiperidin-1-yl)propyl]guanidine;trihydrobromide
CID 67905792
1-(2-hydroxypropyl)-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 6061574
ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 134102406
(1E)-1-[(5-nitrofuran-2-yl)methylidene]guanidine
CID 122707394
N-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]methanamine
CID 2732920
8-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2525139
3-[3-[di(propan-2-yl)amino]propyl]-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 134119051
ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate
CID 134090291
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
CID 6875630
copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride
CID 11787349
(5R)-5-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 86294905

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide?
The IUPAC name of 1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide (CID 173385461) is 1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide.
What is the SMILES notation for 1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide?
The canonical SMILES for 1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide is Br.Br.Br.[H]/N=C(\N)N(CCCN1CCC(C)CC1)/N=C\c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide?
The InChIKey is MAMPRBYHDLWDNI-LVQJZLIHSA-N. The full InChI is InChI=1S/C15H24N6O3.3BrH/c1-12-5-9-19(10-6-12)7-2-8-20(15(16)17)18-11-13-3-4-14(24-13)21(22)23;;;/h3-4,11-12H,2,5-10H2,1H3,(H3,16,17);3*1H/b18-11-;;;.
What are the key properties of 1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide?
1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide has a molecular weight of 579.13 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperidin-1-yl)propyl]-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]guanidine;trihydrobromide is sourced from PubChem (CID 173385461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).