N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide

C28H37N5O3 — CID 20755712

IUPACN-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide
SMILESN/C(=N\C1CCCCC1NC(=O)C(Cc1ccccc1)c1ccccc1)NC(=O)NCC1CCCO1
InChIInChI=1S/C28H37N5O3/c29-27(33-28(35)30-19-22-14-9-17-36-22)32-25-16-8-7-15-24(25)31-26(34)23(21-12-5-2-6-13-21)18-20-10-3-1-4-11-20/h1-6,10-13,22-25H,7-9,14-19H2,(H,31,34)(H4,29,30,32,33,35)
InChIKeyXNKNOHMDVGIDFQ-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.23
Rot. Bonds8

About N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide

N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide (PubChem CID 20755712) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide
PubChem CID20755712
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC NameN-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide
SMILESN/C(=N\C1CCCCC1NC(=O)C(Cc1ccccc1)c1ccccc1)NC(=O)NCC1CCCO1
InChIInChI=1S/C28H37N5O3/c29-27(33-28(35)30-19-22-14-9-17-36-22)32-25-16-8-7-15-24(25)31-26(34)23(21-12-5-2-6-13-21)18-20-10-3-1-4-11-20/h1-6,10-13,22-25H,7-9,14-19H2,(H,31,34)(H4,29,30,32,33,35)
InChIKeyXNKNOHMDVGIDFQ-UHFFFAOYSA-N
XLogP3.23
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide?
The IUPAC name of N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide (CID 20755712) is N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide.
What is the SMILES notation for N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide?
The canonical SMILES for N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide is N/C(=N\C1CCCCC1NC(=O)C(Cc1ccccc1)c1ccccc1)NC(=O)NCC1CCCO1.
What is the InChIKey of N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide?
The InChIKey is XNKNOHMDVGIDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c29-27(33-28(35)30-19-22-14-9-17-36-22)32-25-16-8-7-15-24(25)31-26(34)23(21-12-5-2-6-13-21)18-20-10-3-1-4-11-20/h1-6,10-13,22-25H,7-9,14-19H2,(H,31,34)(H4,29,30,32,33,35).
What are the key properties of N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide?
N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide has a molecular weight of 491.64 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(oxolan-2-ylmethylcarbamoylamino)methylidene]amino]cyclohexyl]-2,3-diphenylpropanamide is sourced from PubChem (CID 20755712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).