ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine

C11H26N4O2 — CID 171650386

IUPACethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine
SMILESCC.CC(=O)C(CCON=C(N)N)NC(C)C
InChIInChI=1S/C9H20N4O2.C2H6/c1-6(2)12-8(7(3)14)4-5-15-13-9(10)11;1-2/h6,8,12H,4-5H2,1-3H3,(H4,10,11,13);1-2H3
InChIKeyHQDJWHDWFQPRFU-UHFFFAOYSA-N
MW246.35 g/mol
LogP0.56
Rot. Bonds7

About ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine

ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine (PubChem CID 171650386) has the molecular formula C11H26N4O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine.

Molecular Properties

Compound Nameethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine
PubChem CID171650386
Molecular FormulaC11H26N4O2
Molecular Weight246.35 g/mol
Exact Mass246.21
IUPAC Nameethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine
SMILESCC.CC(=O)C(CCON=C(N)N)NC(C)C
InChIInChI=1S/C9H20N4O2.C2H6/c1-6(2)12-8(7(3)14)4-5-15-13-9(10)11;1-2/h6,8,12H,4-5H2,1-3H3,(H4,10,11,13);1-2H3
InChIKeyHQDJWHDWFQPRFU-UHFFFAOYSA-N
XLogP0.56
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 22376237
(4S)-5-oxo-4-(propan-2-ylamino)hexanamide
CID 170374158
(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 87408943
2-(propan-2-ylamino)-4-(2-propoxyethoxy)butanamide
CID 55234469
methyl 4-methoxy-2-(propan-2-ylamino)butanoate
CID 63038753
2-(propan-2-ylamino)-4-(2-propan-2-yloxyethoxy)butanamide
CID 55144921
2-(propan-2-ylamino)-4-(2,2,2-trifluoroethoxy)butanamide
CID 63040815
(2S)-2-amino-4-(propan-2-ylideneamino)oxybutanoic acid
CID 129083322
2-(methylamino)-3-[[3-oxo-2-(propan-2-ylamino)butyl]disulfanyl]propanamide
CID 91008719
3-(propan-2-ylamino)hexane-2,5-dione
CID 178008293
4-[2-(3-methoxypropoxy)ethoxy]-2-(propan-2-ylamino)butanamide
CID 103180074
4-(cyclopropylmethoxy)-2-(propan-2-ylamino)butanamide
CID 63041185

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine?
The IUPAC name of ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine (CID 171650386) is ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine.
What is the SMILES notation for ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine?
The canonical SMILES for ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine is CC.CC(=O)C(CCON=C(N)N)NC(C)C.
What is the InChIKey of ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine?
The InChIKey is HQDJWHDWFQPRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2.C2H6/c1-6(2)12-8(7(3)14)4-5-15-13-9(10)11;1-2/h6,8,12H,4-5H2,1-3H3,(H4,10,11,13);1-2H3.
What are the key properties of ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine?
ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine has a molecular weight of 246.35 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-oxo-3-(propan-2-ylamino)pentoxy]guanidine is sourced from PubChem (CID 171650386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).