(1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate

C23H31ClN4O2 — CID 90353587

IUPAC(1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
SMILESCCCN1CC2C(C1)C2CN(Cc1cccc(Cl)c1)C(=O)Oc1cn(CCC)cn1
InChIInChI=1S/C23H31ClN4O2/c1-3-8-26-12-19-20(13-26)21(19)14-28(11-17-6-5-7-18(24)10-17)23(29)30-22-15-27(9-4-2)16-25-22/h5-7,10,15-16,19-21H,3-4,8-9,11-14H2,1-2H3
InChIKeyTZFROTAQRHPLNA-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.54
Rot. Bonds9

About (1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate

(1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate (PubChem CID 90353587) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is (1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate.

Molecular Properties

Compound Name(1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
PubChem CID90353587
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name(1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate
SMILESCCCN1CC2C(C1)C2CN(Cc1cccc(Cl)c1)C(=O)Oc1cn(CCC)cn1
InChIInChI=1S/C23H31ClN4O2/c1-3-8-26-12-19-20(13-26)21(19)14-28(11-17-6-5-7-18(24)10-17)23(29)30-22-15-27(9-4-2)16-25-22/h5-7,10,15-16,19-21H,3-4,8-9,11-14H2,1-2H3
InChIKeyTZFROTAQRHPLNA-UHFFFAOYSA-N
XLogP4.54
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate?
The IUPAC name of (1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate (CID 90353587) is (1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate.
What is the SMILES notation for (1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate?
The canonical SMILES for (1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate is CCCN1CC2C(C1)C2CN(Cc1cccc(Cl)c1)C(=O)Oc1cn(CCC)cn1.
What is the InChIKey of (1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate?
The InChIKey is TZFROTAQRHPLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-3-8-26-12-19-20(13-26)21(19)14-28(11-17-6-5-7-18(24)10-17)23(29)30-22-15-27(9-4-2)16-25-22/h5-7,10,15-16,19-21H,3-4,8-9,11-14H2,1-2H3.
What are the key properties of (1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate?
(1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate has a molecular weight of 430.98 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylimidazol-4-yl) N-[(3-chlorophenyl)methyl]-N-[(3-propyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]carbamate is sourced from PubChem (CID 90353587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).