N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide

C19H29N3O3 — CID 60554304

IUPACN-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide
SMILESCC(NC(=O)C1CCCCC1)C(=O)C(C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C19H29N3O3/c1-13(21-18(24)14-8-4-2-5-9-14)17(23)16(12-20)19(25)22-15-10-6-3-7-11-15/h13-16H,2-11H2,1H3,(H,21,24)(H,22,25)
InChIKeyDOTDEACLETXSQA-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.23
Rot. Bonds6

About N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide

N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide (PubChem CID 60554304) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide
PubChem CID60554304
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC NameN-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide
SMILESCC(NC(=O)C1CCCCC1)C(=O)C(C#N)C(=O)NC1CCCCC1
InChIInChI=1S/C19H29N3O3/c1-13(21-18(24)14-8-4-2-5-9-14)17(23)16(12-20)19(25)22-15-10-6-3-7-11-15/h13-16H,2-11H2,1H3,(H,21,24)(H,22,25)
InChIKeyDOTDEACLETXSQA-UHFFFAOYSA-N
XLogP2.23
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[1-(cyclopentylamino)-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 47400512
(2R)-2-cyano-N,3-dicyclohexyl-3-oxopropanamide
CID 94189765
2-cyano-N,3-dicyclohexyl-3-oxopropanamide
CID 47052901
methyl 2-(cycloheptanecarbonylamino)propanoate
CID 55208947
methyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 2476646
N-[(2R)-1-(methoxyamino)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 94646380
2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 119225718
N-cycloheptylcycloheptanecarboxamide
CID 129091005
N-cyclodecylcyclododecanecarboxamide
CID 135182352
N-(1-cyano-2-hydroxy-2-methylpropyl)cyclohexanecarboxamide
CID 144825478
tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate
CID 94365140
(2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide
CID 99812743

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide (CID 60554304) is N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide is CC(NC(=O)C1CCCCC1)C(=O)C(C#N)C(=O)NC1CCCCC1.
What is the InChIKey of N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide?
The InChIKey is DOTDEACLETXSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13(21-18(24)14-8-4-2-5-9-14)17(23)16(12-20)19(25)22-15-10-6-3-7-11-15/h13-16H,2-11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide?
N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide has a molecular weight of 347.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 60554304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).