3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide

C21H27ClN6O — CID 123381964

IUPAC3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide
SMILESNC(=O)C(/C=N/C1CCC(N2CCC2)CC1C1=NC1)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN6O/c22-13-2-4-14(5-3-13)27-20(23)17(21(24)29)11-25-18-7-6-15(28-8-1-9-28)10-16(18)19-12-26-19/h2-5,11,15-18H,1,6-10,12H2,(H2,23,27)(H2,24,29)/b25-11+
InChIKeyRXHVFLYNYDSUDW-OPEKNORGSA-N
MW414.94 g/mol
LogP2.20
Rot. Bonds7

About 3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide

3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide (PubChem CID 123381964) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide
PubChem CID123381964
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide
SMILESNC(=O)C(/C=N/C1CCC(N2CCC2)CC1C1=NC1)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN6O/c22-13-2-4-14(5-3-13)27-20(23)17(21(24)29)11-25-18-7-6-15(28-8-1-9-28)10-16(18)19-12-26-19/h2-5,11,15-18H,1,6-10,12H2,(H2,23,27)(H2,24,29)/b25-11+
InChIKeyRXHVFLYNYDSUDW-OPEKNORGSA-N
XLogP2.20
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide?
The IUPAC name of 3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide (CID 123381964) is 3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide.
What is the SMILES notation for 3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide?
The canonical SMILES for 3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide is NC(=O)C(/C=N/C1CCC(N2CCC2)CC1C1=NC1)/C(N)=N/c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide?
The InChIKey is RXHVFLYNYDSUDW-OPEKNORGSA-N. The full InChI is InChI=1S/C21H27ClN6O/c22-13-2-4-14(5-3-13)27-20(23)17(21(24)29)11-25-18-7-6-15(28-8-1-9-28)10-16(18)19-12-26-19/h2-5,11,15-18H,1,6-10,12H2,(H2,23,27)(H2,24,29)/b25-11+.
What are the key properties of 3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide?
3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide has a molecular weight of 414.94 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide is sourced from PubChem (CID 123381964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).