CID 91970944

C22H31N3O2 — CID 91970944

IUPAC—
SMILESCC[C@@H](C)Oc1ccc2c(c1)C1(N=C(C)C(N)=N1)C1(CCC(OC)CC1)C2
InChIInChI=1S/C22H31N3O2/c1-5-14(2)27-18-7-6-16-13-21(10-8-17(26-4)9-11-21)22(19(16)12-18)24-15(3)20(23)25-22/h6-7,12,14,17H,5,8-11,13H2,1-4H3,(H2,23,25)/t14-,17?,21?,22?/m1/s1
InChIKeyMTRPAEDXTYGACS-QVFYQERTSA-N
MW369.51 g/mol
LogP3.98
Rot. Bonds4

About CID 91970944

CID 91970944 (PubChem CID 91970944) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol.

Molecular Properties

Compound NameCID 91970944
PubChem CID91970944
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name—
SMILESCC[C@@H](C)Oc1ccc2c(c1)C1(N=C(C)C(N)=N1)C1(CCC(OC)CC1)C2
InChIInChI=1S/C22H31N3O2/c1-5-14(2)27-18-7-6-16-13-21(10-8-17(26-4)9-11-21)22(19(16)12-18)24-15(3)20(23)25-22/h6-7,12,14,17H,5,8-11,13H2,1-4H3,(H2,23,25)/t14-,17?,21?,22?/m1/s1
InChIKeyMTRPAEDXTYGACS-QVFYQERTSA-N
XLogP3.98
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 91970944?
The IUPAC name of CID 91970944 (CID 91970944) is not available.
What is the SMILES notation for CID 91970944?
The canonical SMILES for CID 91970944 is CC[C@@H](C)Oc1ccc2c(c1)C1(N=C(C)C(N)=N1)C1(CCC(OC)CC1)C2.
What is the InChIKey of CID 91970944?
The InChIKey is MTRPAEDXTYGACS-QVFYQERTSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-5-14(2)27-18-7-6-16-13-21(10-8-17(26-4)9-11-21)22(19(16)12-18)24-15(3)20(23)25-22/h6-7,12,14,17H,5,8-11,13H2,1-4H3,(H2,23,25)/t14-,17?,21?,22?/m1/s1.
What are the key properties of CID 91970944?
CID 91970944 has a molecular weight of 369.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91970944 is sourced from PubChem (CID 91970944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).