2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide

C16H25N5O3 — CID 54044911

IUPAC2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide
SMILESCCCCCCON=C(C#N)C(=O)NC(=O)NCCCCCC#N
InChIInChI=1S/C16H25N5O3/c1-2-3-4-9-12-24-21-14(13-18)15(22)20-16(23)19-11-8-6-5-7-10-17/h2-9,11-12H2,1H3,(H2,19,20,22,23)
InChIKeyLOWNLQMGIDBZKX-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.37
Rot. Bonds12

About 2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide

2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide (PubChem CID 54044911) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide
PubChem CID54044911
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide
SMILESCCCCCCON=C(C#N)C(=O)NC(=O)NCCCCCC#N
InChIInChI=1S/C16H25N5O3/c1-2-3-4-9-12-24-21-14(13-18)15(22)20-16(23)19-11-8-6-5-7-10-17/h2-9,11-12H2,1H3,(H2,19,20,22,23)
InChIKeyLOWNLQMGIDBZKX-UHFFFAOYSA-N
XLogP2.37
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-cyanobutyl)octanamide
CID 63284822
(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 5364079
octadecyl 12-[(12-octadecoxy-12-oxododecyl)carbamoylcarbamoylamino]dodecanoate
CID 173404500
ethane;6-(pentan-3-ylideneamino)oxy-N-pentylhexanamide
CID 145076852
1-(cyanomethyl)-3-pentylurea
CID 108864748
3-cyano-2-methyl-N-octylbut-3-enamide
CID 23452231
3-cyanopropyl nonyl carbonate
CID 155213062
N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
CID 154464806
1-butyl-3-octylurea
CID 17269600
(1E)-N-hexoxy-2-oxoethanimidoyl cyanide
CID 173232648
undecanenitrile
CID 16722
(Z)-N',N'-bis(2-cyanoethyl)-N-hexadecylbut-2-enediamide
CID 18529268

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide?
The IUPAC name of 2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide (CID 54044911) is 2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide.
What is the SMILES notation for 2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide?
The canonical SMILES for 2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide is CCCCCCON=C(C#N)C(=O)NC(=O)NCCCCCC#N.
What is the InChIKey of 2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide?
The InChIKey is LOWNLQMGIDBZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-2-3-4-9-12-24-21-14(13-18)15(22)20-16(23)19-11-8-6-5-7-10-17/h2-9,11-12H2,1H3,(H2,19,20,22,23).
What are the key properties of 2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide?
2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide has a molecular weight of 335.41 g/mol, XLogP of 2.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyanopentylcarbamoylamino)-N-hexoxy-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 54044911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).