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

C13H23N3O — CID 97381196

IUPAC(1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCC1CCCCC1)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C13H23N3O/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)/t11-,12-/m0/s1
InChIKeyLVENLRQHEQSHHF-RYUDHWBXSA-N
MW237.35 g/mol
LogP1.32
Rot. Bonds2

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

(1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 97381196) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID97381196
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCC1CCCCC1)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C13H23N3O/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)/t11-,12-/m0/s1
InChIKeyLVENLRQHEQSHHF-RYUDHWBXSA-N
XLogP1.32
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.32
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?
The IUPAC name of (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 97381196) is (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is 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?
The InChIKey is LVENLRQHEQSHHF-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23N3O/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)/t11-,12-/m0/s1.
What are the key properties of (1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-N-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 237.35 g/mol, XLogP of 1.32, 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 is sourced from PubChem (CID 97381196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).