tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate

C17H30N4O2 — CID 66805551

IUPACtert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate
SMILESCc1[nH]cnc1CNC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30N4O2/c1-12-15(20-11-19-12)10-18-13-6-8-14(9-7-13)21(5)16(22)23-17(2,3)4/h11,13-14,18H,6-10H2,1-5H3,(H,19,20)
InChIKeyDHKGEYOTUQLILE-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate

tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate (PubChem CID 66805551) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate
PubChem CID66805551
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate
SMILESCc1[nH]cnc1CNC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30N4O2/c1-12-15(20-11-19-12)10-18-13-6-8-14(9-7-13)21(5)16(22)23-17(2,3)4/h11,13-14,18H,6-10H2,1-5H3,(H,19,20)
InChIKeyDHKGEYOTUQLILE-UHFFFAOYSA-N
XLogP2.99
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate (CID 66805551) is tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate is Cc1[nH]cnc1CNC1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate?
The InChIKey is DHKGEYOTUQLILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12-15(20-11-19-12)10-18-13-6-8-14(9-7-13)21(5)16(22)23-17(2,3)4/h11,13-14,18H,6-10H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate?
tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 66805551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).