N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide

C15H21N5O3 — CID 139743739

IUPACN-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1NCN(Cc2ccccc2)CN1CC1CCOC1
InChIInChI=1S/C15H21N5O3/c21-20(22)17-15-16-11-18(8-13-4-2-1-3-5-13)12-19(15)9-14-6-7-23-10-14/h1-5,14H,6-12H2,(H,16,17)
InChIKeyRBGAHNAKXPBFBL-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.89
Rot. Bonds5

About N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide

N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide (PubChem CID 139743739) has the molecular formula C15H21N5O3 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
PubChem CID139743739
Molecular FormulaC15H21N5O3
Molecular Weight319.36 g/mol
Exact Mass319.16
IUPAC NameN-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1NCN(Cc2ccccc2)CN1CC1CCOC1
InChIInChI=1S/C15H21N5O3/c21-20(22)17-15-16-11-18(8-13-4-2-1-3-5-13)12-19(15)9-14-6-7-23-10-14/h1-5,14H,6-12H2,(H,16,17)
InChIKeyRBGAHNAKXPBFBL-UHFFFAOYSA-N
XLogP0.89
TPSA83.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide?
The IUPAC name of N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide (CID 139743739) is N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide.
What is the SMILES notation for N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide?
The canonical SMILES for N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide is O=[N+]([O-])N=C1NCN(Cc2ccccc2)CN1CC1CCOC1.
What is the InChIKey of N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide?
The InChIKey is RBGAHNAKXPBFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c21-20(22)17-15-16-11-18(8-13-4-2-1-3-5-13)12-19(15)9-14-6-7-23-10-14/h1-5,14H,6-12H2,(H,16,17).
What are the key properties of N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide?
N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide has a molecular weight of 319.36 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-benzyl-1-(oxolan-3-ylmethyl)-1,3,5-triazinan-2-ylidene]nitramide is sourced from PubChem (CID 139743739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).