2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride

C17H35ClN6O4 — CID 70087743

IUPAC2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride
SMILESCC(C)(C)OCCC1CCN(C(=O)C(N)CCC/N=C(\N)N[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C17H34N6O4.ClH/c1-17(2,3)27-12-8-13-6-10-22(11-7-13)15(24)14(18)5-4-9-20-16(19)21-23(25)26;/h13-14H,4-12,18H2,1-3H3,(H3,19,20,21);1H
InChIKeyLJBOIVUBPDRMGD-UHFFFAOYSA-N
MW422.96 g/mol
LogP1.06
Rot. Bonds9

About 2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride

2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride (PubChem CID 70087743) has the molecular formula C17H35ClN6O4 and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride
PubChem CID70087743
Molecular FormulaC17H35ClN6O4
Molecular Weight422.96 g/mol
Exact Mass422.24
IUPAC Name2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride
SMILESCC(C)(C)OCCC1CCN(C(=O)C(N)CCC/N=C(\N)N[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C17H34N6O4.ClH/c1-17(2,3)27-12-8-13-6-10-22(11-7-13)15(24)14(18)5-4-9-20-16(19)21-23(25)26;/h13-14H,4-12,18H2,1-3H3,(H3,19,20,21);1H
InChIKeyLJBOIVUBPDRMGD-UHFFFAOYSA-N
XLogP1.06
TPSA149.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.06
H-Bond Donors ≤ 53
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

2-[1-[5-[[amino(nitramido)methylidene]amino]pentanoyl]piperidin-4-yl]ethyl 2-amino-2-oxoacetate
CID 173253609
4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid
CID 160689363
ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate
CID 67639889
ethyl (2R,4S)-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride
CID 163202961
ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride
CID 71472255
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
(2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide
CID 73354378
ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 133109099
tert-butyl 4-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 66741913
(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate
CID 11679070
(2S)-2-amino-1-(4-propylpiperidin-1-yl)hexan-1-one
CID 113304805

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride?
The IUPAC name of 2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride (CID 70087743) is 2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride.
What is the SMILES notation for 2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride?
The canonical SMILES for 2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride is CC(C)(C)OCCC1CCN(C(=O)C(N)CCC/N=C(\N)N[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride?
The InChIKey is LJBOIVUBPDRMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6O4.ClH/c1-17(2,3)27-12-8-13-6-10-22(11-7-13)15(24)14(18)5-4-9-20-16(19)21-23(25)26;/h13-14H,4-12,18H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride?
2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride has a molecular weight of 422.96 g/mol, XLogP of 1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride is sourced from PubChem (CID 70087743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).