3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide

C13H25N3O2 — CID 70897249

IUPAC3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide
SMILESNC1CCC(C(=O)NCC2CCCOC2)CC1N
InChIInChI=1S/C13H25N3O2/c14-11-4-3-10(6-12(11)15)13(17)16-7-9-2-1-5-18-8-9/h9-12H,1-8,14-15H2,(H,16,17)
InChIKeyFZCKNTMKVDEDSA-UHFFFAOYSA-N
MW255.36 g/mol
LogP-0.02
Rot. Bonds3

About 3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide

3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 70897249) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide
PubChem CID70897249
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide
SMILESNC1CCC(C(=O)NCC2CCCOC2)CC1N
InChIInChI=1S/C13H25N3O2/c14-11-4-3-10(6-12(11)15)13(17)16-7-9-2-1-5-18-8-9/h9-12H,1-8,14-15H2,(H,16,17)
InChIKeyFZCKNTMKVDEDSA-UHFFFAOYSA-N
XLogP-0.02
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide (CID 70897249) is 3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide is NC1CCC(C(=O)NCC2CCCOC2)CC1N.
What is the InChIKey of 3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is FZCKNTMKVDEDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c14-11-4-3-10(6-12(11)15)13(17)16-7-9-2-1-5-18-8-9/h9-12H,1-8,14-15H2,(H,16,17).
What are the key properties of 3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide?
3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 255.36 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-(oxan-3-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 70897249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).