3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide

C23H33ClN6O2 — CID 123161147

IUPAC3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide
SMILES[H]/N=C/C1CC(N2CC(C(C)(C)O)C2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C23H33ClN6O2/c1-23(2,32)15-12-30(13-15)18-7-8-20(14(9-18)10-25)28-11-19(22(27)31)21(26)29-17-5-3-16(24)4-6-17/h3-6,10-11,14-15,18-20,25,32H,7-9,12-13H2,1-2H3,(H2,26,29)(H2,27,31)/b25-10+,28-11+
InChIKeyPVRPUPFYBZBTRT-KGRCPXDTSA-N
MW461.01 g/mol
LogP2.39
Rot. Bonds8

About 3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide

3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide (PubChem CID 123161147) has the molecular formula C23H33ClN6O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide.

Molecular Properties

Compound Name3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide
PubChem CID123161147
Molecular FormulaC23H33ClN6O2
Molecular Weight461.01 g/mol
Exact Mass460.24
IUPAC Name3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide
SMILES[H]/N=C/C1CC(N2CC(C(C)(C)O)C2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C23H33ClN6O2/c1-23(2,32)15-12-30(13-15)18-7-8-20(14(9-18)10-25)28-11-19(22(27)31)21(26)29-17-5-3-16(24)4-6-17/h3-6,10-11,14-15,18-20,25,32H,7-9,12-13H2,1-2H3,(H2,26,29)(H2,27,31)/b25-10+,28-11+
InChIKeyPVRPUPFYBZBTRT-KGRCPXDTSA-N
XLogP2.39
TPSA141.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide?
The IUPAC name of 3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide (CID 123161147) is 3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide.
What is the SMILES notation for 3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide?
The canonical SMILES for 3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide is [H]/N=C/C1CC(N2CC(C(C)(C)O)C2)CCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide?
The InChIKey is PVRPUPFYBZBTRT-KGRCPXDTSA-N. The full InChI is InChI=1S/C23H33ClN6O2/c1-23(2,32)15-12-30(13-15)18-7-8-20(14(9-18)10-25)28-11-19(22(27)31)21(26)29-17-5-3-16(24)4-6-17/h3-6,10-11,14-15,18-20,25,32H,7-9,12-13H2,1-2H3,(H2,26,29)(H2,27,31)/b25-10+,28-11+.
What are the key properties of 3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide?
3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide has a molecular weight of 461.01 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-chlorophenyl)imino-2-[[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide is sourced from PubChem (CID 123161147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).