(1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate

C18H20Cl2N4O2 — CID 90353671

IUPAC(1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate
SMILESCn1cnc(OC(=O)N(Cc2cccc(Cl)c2Cl)CC2C3CNCC32)c1
InChIInChI=1S/C18H20Cl2N4O2/c1-23-9-16(22-10-23)26-18(25)24(8-14-12-5-21-6-13(12)14)7-11-3-2-4-15(19)17(11)20/h2-4,9-10,12-14,21H,5-8H2,1H3
InChIKeyFVWKVXYKNDUYAI-UHFFFAOYSA-N
MW395.29 g/mol
LogP3.19
Rot. Bonds5

About (1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate

(1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate (PubChem CID 90353671) has the molecular formula C18H20Cl2N4O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is (1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name(1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate
PubChem CID90353671
Molecular FormulaC18H20Cl2N4O2
Molecular Weight395.29 g/mol
Exact Mass394.10
IUPAC Name(1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate
SMILESCn1cnc(OC(=O)N(Cc2cccc(Cl)c2Cl)CC2C3CNCC32)c1
InChIInChI=1S/C18H20Cl2N4O2/c1-23-9-16(22-10-23)26-18(25)24(8-14-12-5-21-6-13(12)14)7-11-3-2-4-15(19)17(11)20/h2-4,9-10,12-14,21H,5-8H2,1H3
InChIKeyFVWKVXYKNDUYAI-UHFFFAOYSA-N
XLogP3.19
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate?
The IUPAC name of (1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate (CID 90353671) is (1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate.
What is the SMILES notation for (1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate?
The canonical SMILES for (1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate is Cn1cnc(OC(=O)N(Cc2cccc(Cl)c2Cl)CC2C3CNCC32)c1.
What is the InChIKey of (1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate?
The InChIKey is FVWKVXYKNDUYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O2/c1-23-9-16(22-10-23)26-18(25)24(8-14-12-5-21-6-13(12)14)7-11-3-2-4-15(19)17(11)20/h2-4,9-10,12-14,21H,5-8H2,1H3.
What are the key properties of (1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate?
(1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate has a molecular weight of 395.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl) N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]carbamate is sourced from PubChem (CID 90353671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).