CID 20801746

C18H29N3O3 — CID 20801746

IUPAC—
SMILESNC(N)=NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H29N3O3/c19-16(20)21-10-11-1-3-17(4-2-11)22-18(24-23-17)14-6-12-5-13(8-14)9-15(18)7-12/h11-15H,1-10H2,(H4,19,20,21)
InChIKeyKAUYCNFRUNJGRD-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.28
Rot. Bonds2

About CID 20801746

CID 20801746 (PubChem CID 20801746) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol.

Molecular Properties

Compound NameCID 20801746
PubChem CID20801746
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name—
SMILESNC(N)=NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H29N3O3/c19-16(20)21-10-11-1-3-17(4-2-11)22-18(24-23-17)14-6-12-5-13(8-14)9-15(18)7-12/h11-15H,1-10H2,(H4,19,20,21)
InChIKeyKAUYCNFRUNJGRD-UHFFFAOYSA-N
XLogP2.28
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20801746?
The IUPAC name of CID 20801746 (CID 20801746) is not available.
What is the SMILES notation for CID 20801746?
The canonical SMILES for CID 20801746 is NC(N)=NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.
What is the InChIKey of CID 20801746?
The InChIKey is KAUYCNFRUNJGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c19-16(20)21-10-11-1-3-17(4-2-11)22-18(24-23-17)14-6-12-5-13(8-14)9-15(18)7-12/h11-15H,1-10H2,(H4,19,20,21).
What are the key properties of CID 20801746?
CID 20801746 has a molecular weight of 335.45 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20801746 is sourced from PubChem (CID 20801746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).