CID 58197550

C22H31N3O3 — CID 58197550

IUPAC—
SMILESCOCCCc1ccc2c(c1)C1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2
InChIInChI=1S/C22H31N3O3/c1-25-19(26)22(24-20(25)23)18-13-15(5-4-12-27-2)6-7-16(18)14-21(22)10-8-17(28-3)9-11-21/h6-7,13,17H,4-5,8-12,14H2,1-3H3,(H2,23,24)
InChIKeyZSHKNUGFUFEMNT-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.38
Rot. Bonds5

About CID 58197550

CID 58197550 (PubChem CID 58197550) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol.

Molecular Properties

Compound NameCID 58197550
PubChem CID58197550
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name—
SMILESCOCCCc1ccc2c(c1)C1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2
InChIInChI=1S/C22H31N3O3/c1-25-19(26)22(24-20(25)23)18-13-15(5-4-12-27-2)6-7-16(18)14-21(22)10-8-17(28-3)9-11-21/h6-7,13,17H,4-5,8-12,14H2,1-3H3,(H2,23,24)
InChIKeyZSHKNUGFUFEMNT-UHFFFAOYSA-N
XLogP2.38
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197550?
The IUPAC name of CID 58197550 (CID 58197550) is not available.
What is the SMILES notation for CID 58197550?
The canonical SMILES for CID 58197550 is COCCCc1ccc2c(c1)C1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2.
What is the InChIKey of CID 58197550?
The InChIKey is ZSHKNUGFUFEMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-25-19(26)22(24-20(25)23)18-13-15(5-4-12-27-2)6-7-16(18)14-21(22)10-8-17(28-3)9-11-21/h6-7,13,17H,4-5,8-12,14H2,1-3H3,(H2,23,24).
What are the key properties of CID 58197550?
CID 58197550 has a molecular weight of 385.51 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197550 is sourced from PubChem (CID 58197550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).