1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide

C37H73N5O5 — CID 143361807

IUPAC1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide
SMILESC#CCCCC.C=CCNC=O.CC.CC.CCC.CNC(C(=O)N1CCCC(C(=O)NCC(C)=O)C1)C1CCCCC1.CNC=O
InChIInChI=1S/C18H31N3O3.C6H10.C4H7NO.C3H8.C2H5NO.2C2H6/c1-13(22)11-20-17(23)15-9-6-10-21(12-15)18(24)16(19-2)14-7-4-3-5-8-14;1-3-5-6-4-2;1-2-3-5-4-6;1-3-2;1-3-2-4;2*1-2/h14-16,19H,3-12H2,1-2H3,(H,20,23);1H,4-6H2,2H3;2,4H,1,3H2,(H,5,6);3H2,1-2H3;2H,1H3,(H,3,4);2*1-2H3
InChIKeyPQOIKUAWGLUHIT-UHFFFAOYSA-N
MW668.02 g/mol
LogP5.66
Rot. Bonds12

About 1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide

1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide (PubChem CID 143361807) has the molecular formula C37H73N5O5 and a molecular weight of 668.02 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide.

Molecular Properties

Compound Name1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide
PubChem CID143361807
Molecular FormulaC37H73N5O5
Molecular Weight668.02 g/mol
Exact Mass667.56
IUPAC Name1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide
SMILESC#CCCCC.C=CCNC=O.CC.CC.CCC.CNC(C(=O)N1CCCC(C(=O)NCC(C)=O)C1)C1CCCCC1.CNC=O
InChIInChI=1S/C18H31N3O3.C6H10.C4H7NO.C3H8.C2H5NO.2C2H6/c1-13(22)11-20-17(23)15-9-6-10-21(12-15)18(24)16(19-2)14-7-4-3-5-8-14;1-3-5-6-4-2;1-2-3-5-4-6;1-3-2;1-3-2-4;2*1-2/h14-16,19H,3-12H2,1-2H3,(H,20,23);1H,4-6H2,2H3;2,4H,1,3H2,(H,5,6);3H2,1-2H3;2H,1H3,(H,3,4);2*1-2H3
InChIKeyPQOIKUAWGLUHIT-UHFFFAOYSA-N
XLogP5.66
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.02
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-(2-oxohept-6-yn-3-yl)-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;N-prop-2-enylformamide
CID 143359684
1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
CID 143360169
1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-(2-oxopropyl)pyrrolidine-2-carboxamide;ethane;methanol;3-methylpentane;propane;N-prop-2-enylformamide
CID 143350939
butane;ethane;1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea;1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide;propan-2-one;N-prop-2-enylformamide
CID 143354244
butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
CID 143360159
N-(2-oxopropyl)cycloheptanecarboxamide
CID 64996887
(3R)-1-[(2R)-2-acetamido-2-cyclopentylacetyl]-N-cyclohexylpiperidine-3-carboxamide
CID 95231715
butane;1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
CID 143354931
ethane;hexane;N-[1-(2-methylcyclohexyl)-2-oxo-2-[[2-oxo-2-[2-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]ethyl]amino]ethyl]pyrazine-2-carboxamide;propane;N-prop-2-enylformamide
CID 143024951
(3R)-N-ethyl-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxamide
CID 95318260
1-(1-cyclohexyl-2-oxoethyl)-3-methylurea;N-[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide;ethane;pent-1-yne;propane
CID 143356814
N-ethyl-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 60753425

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide?
The IUPAC name of 1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide (CID 143361807) is 1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide.
What is the SMILES notation for 1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide?
The canonical SMILES for 1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide is C#CCCCC.C=CCNC=O.CC.CC.CCC.CNC(C(=O)N1CCCC(C(=O)NCC(C)=O)C1)C1CCCCC1.CNC=O.
What is the InChIKey of 1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide?
The InChIKey is PQOIKUAWGLUHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3.C6H10.C4H7NO.C3H8.C2H5NO.2C2H6/c1-13(22)11-20-17(23)15-9-6-10-21(12-15)18(24)16(19-2)14-7-4-3-5-8-14;1-3-5-6-4-2;1-2-3-5-4-6;1-3-2;1-3-2-4;2*1-2/h14-16,19H,3-12H2,1-2H3,(H,20,23);1H,4-6H2,2H3;2,4H,1,3H2,(H,5,6);3H2,1-2H3;2H,1H3,(H,3,4);2*1-2H3.
What are the key properties of 1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide?
1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide has a molecular weight of 668.02 g/mol, XLogP of 5.66, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexyl-2-(methylamino)acetyl]-N-(2-oxopropyl)piperidine-3-carboxamide;ethane;hex-1-yne;N-methylformamide;propane;N-prop-2-enylformamide is sourced from PubChem (CID 143361807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).