(1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C13H24ClN3O — CID 127021228

IUPAC(1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCCC1)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C13H23N3O.ClH/c17-13(15-7-10-4-2-1-3-5-10)16-9-11-6-12(16)8-14-11;/h10-12,14H,1-9H2,(H,15,17);1H/t11-,12-;/m0./s1
InChIKeyIYERXBMXLGZSRQ-FXMYHANSSA-N
MW273.81 g/mol
LogP1.74
Rot. Bonds2

About (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

(1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 127021228) has the molecular formula C13H24ClN3O and a molecular weight of 273.81 g/mol. Its IUPAC name is (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID127021228
Molecular FormulaC13H24ClN3O
Molecular Weight273.81 g/mol
Exact Mass273.16
IUPAC Name(1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCCC1)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C13H23N3O.ClH/c17-13(15-7-10-4-2-1-3-5-10)16-9-11-6-12(16)8-14-11;/h10-12,14H,1-9H2,(H,15,17);1H/t11-,12-;/m0./s1
InChIKeyIYERXBMXLGZSRQ-FXMYHANSSA-N
XLogP1.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 127021228) is (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is Cl.O=C(NCC1CCCCC1)N1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is IYERXBMXLGZSRQ-FXMYHANSSA-N. The full InChI is InChI=1S/C13H23N3O.ClH/c17-13(15-7-10-4-2-1-3-5-10)16-9-11-6-12(16)8-14-11;/h10-12,14H,1-9H2,(H,15,17);1H/t11-,12-;/m0./s1.
What are the key properties of (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
(1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 273.81 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 127021228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).