N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine

C20H29N5O — CID 91762948

IUPACN-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine
SMILESCCn1c(CNC2(c3ccccc3)CCOCC2)nnc1C1CC(N)C1
InChIInChI=1S/C20H29N5O/c1-2-25-18(23-24-19(25)15-12-17(21)13-15)14-22-20(8-10-26-11-9-20)16-6-4-3-5-7-16/h3-7,15,17,22H,2,8-14,21H2,1H3
InChIKeyHXMCCQDVPZAQBE-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.30
Rot. Bonds6

About N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine

N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine (PubChem CID 91762948) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine.

Molecular Properties

Compound NameN-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine
PubChem CID91762948
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC NameN-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine
SMILESCCn1c(CNC2(c3ccccc3)CCOCC2)nnc1C1CC(N)C1
InChIInChI=1S/C20H29N5O/c1-2-25-18(23-24-19(25)15-12-17(21)13-15)14-22-20(8-10-26-11-9-20)16-6-4-3-5-7-16/h3-7,15,17,22H,2,8-14,21H2,1H3
InChIKeyHXMCCQDVPZAQBE-UHFFFAOYSA-N
XLogP2.30
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine?
The IUPAC name of N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine (CID 91762948) is N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine.
What is the SMILES notation for N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine?
The canonical SMILES for N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine is CCn1c(CNC2(c3ccccc3)CCOCC2)nnc1C1CC(N)C1.
What is the InChIKey of N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine?
The InChIKey is HXMCCQDVPZAQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-2-25-18(23-24-19(25)15-12-17(21)13-15)14-22-20(8-10-26-11-9-20)16-6-4-3-5-7-16/h3-7,15,17,22H,2,8-14,21H2,1H3.
What are the key properties of N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine?
N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine has a molecular weight of 355.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-phenyloxan-4-amine is sourced from PubChem (CID 91762948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).