ethane;2-(6-oxo-7-phenylheptyl)guanidine

C16H27N3O — CID 142891810

IUPACethane;2-(6-oxo-7-phenylheptyl)guanidine
SMILESCC.NC(N)=NCCCCCC(=O)Cc1ccccc1
InChIInChI=1S/C14H21N3O.C2H6/c15-14(16)17-10-6-2-5-9-13(18)11-12-7-3-1-4-8-12;1-2/h1,3-4,7-8H,2,5-6,9-11H2,(H4,15,16,17);1-2H3
InChIKeyWWZCQRFMUITZHI-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.66
Rot. Bonds8

About ethane;2-(6-oxo-7-phenylheptyl)guanidine

ethane;2-(6-oxo-7-phenylheptyl)guanidine (PubChem CID 142891810) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is ethane;2-(6-oxo-7-phenylheptyl)guanidine.

Molecular Properties

Compound Nameethane;2-(6-oxo-7-phenylheptyl)guanidine
PubChem CID142891810
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Nameethane;2-(6-oxo-7-phenylheptyl)guanidine
SMILESCC.NC(N)=NCCCCCC(=O)Cc1ccccc1
InChIInChI=1S/C14H21N3O.C2H6/c15-14(16)17-10-6-2-5-9-13(18)11-12-7-3-1-4-8-12;1-2/h1,3-4,7-8H,2,5-6,9-11H2,(H4,15,16,17);1-2H3
InChIKeyWWZCQRFMUITZHI-UHFFFAOYSA-N
XLogP2.66
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
1-phenyldecane-2,9-dione
CID 146832793
1-phenylheptadecan-2-one
CID 12920609
8-oxo-9-phenylnonanoic acid
CID 58119944
6-amino-1-phenylhexan-2-one
CID 57063081
aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one
CID 161340665
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
2-(6-oxohenicosyl)guanidine
CID 163454706
2-(5-oxoheptyl)guanidine
CID 89070451
1-phenylhexane-2,5-dione
CID 10035428
2-(3-phenylpropyl)guanidine;hydrochloride
CID 141469420
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381

Frequently Asked Questions

What is the IUPAC name of ethane;2-(6-oxo-7-phenylheptyl)guanidine?
The IUPAC name of ethane;2-(6-oxo-7-phenylheptyl)guanidine (CID 142891810) is ethane;2-(6-oxo-7-phenylheptyl)guanidine.
What is the SMILES notation for ethane;2-(6-oxo-7-phenylheptyl)guanidine?
The canonical SMILES for ethane;2-(6-oxo-7-phenylheptyl)guanidine is CC.NC(N)=NCCCCCC(=O)Cc1ccccc1.
What is the InChIKey of ethane;2-(6-oxo-7-phenylheptyl)guanidine?
The InChIKey is WWZCQRFMUITZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O.C2H6/c15-14(16)17-10-6-2-5-9-13(18)11-12-7-3-1-4-8-12;1-2/h1,3-4,7-8H,2,5-6,9-11H2,(H4,15,16,17);1-2H3.
What are the key properties of ethane;2-(6-oxo-7-phenylheptyl)guanidine?
ethane;2-(6-oxo-7-phenylheptyl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(6-oxo-7-phenylheptyl)guanidine is sourced from PubChem (CID 142891810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).