N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide

C18H23N3O2 — CID 11594784

IUPACN-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1(NC(=O)CCc2ccccc2)CCCCC1
InChIInChI=1S/C18H23N3O2/c19-13-14-20-17(23)18(11-5-2-6-12-18)21-16(22)10-9-15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-12,14H2,(H,20,23)(H,21,22)
InChIKeyHYUNIFOAKFJSFI-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.08
Rot. Bonds6

About N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide

N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide (PubChem CID 11594784) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide
PubChem CID11594784
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1(NC(=O)CCc2ccccc2)CCCCC1
InChIInChI=1S/C18H23N3O2/c19-13-14-20-17(23)18(11-5-2-6-12-18)21-16(22)10-9-15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-12,14H2,(H,20,23)(H,21,22)
InChIKeyHYUNIFOAKFJSFI-UHFFFAOYSA-N
XLogP2.08
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide (CID 11594784) is N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide is N#CCNC(=O)C1(NC(=O)CCc2ccccc2)CCCCC1.
What is the InChIKey of N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide?
The InChIKey is HYUNIFOAKFJSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c19-13-14-20-17(23)18(11-5-2-6-12-18)21-16(22)10-9-15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-12,14H2,(H,20,23)(H,21,22).
What are the key properties of N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide?
N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-(3-phenylpropanoylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 11594784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).