(4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C20H28N4O2 — CID 96575038

IUPAC(4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc(CCn2cnnc2CN[C@H]2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C20H28N4O2/c1-2-4-17(5-3-1)6-10-24-16-22-23-19(24)15-21-18-7-11-26-20(14-18)8-12-25-13-9-20/h1-5,16,18,21H,6-15H2/t18-/m0/s1
InChIKeyVTWQJHPIWFAVLN-SFHVURJKSA-N
MW356.47 g/mol
LogP2.34
Rot. Bonds6

About (4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

(4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96575038) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96575038
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc(CCn2cnnc2CN[C@H]2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C20H28N4O2/c1-2-4-17(5-3-1)6-10-24-16-22-23-19(24)15-21-18-7-11-26-20(14-18)8-12-25-13-9-20/h1-5,16,18,21H,6-15H2/t18-/m0/s1
InChIKeyVTWQJHPIWFAVLN-SFHVURJKSA-N
XLogP2.34
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine with MolForge

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Related Compounds

(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578536
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-oxaspiro[5.5]undecan-4-amine
CID 79895398
N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]oxolane-3-carboxamide
CID 118780297
N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 136559447
[3-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]phenyl]methanol
CID 107230719
3,4-bis(2-phenylethyl)-1,2,4-triazole
CID 141167257
(4R)-N-[(3-phenylmethoxyphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96577043
2-[2-(1,9-dioxaspiro[5.5]undecan-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3-one
CID 70705601
1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
CID 131895554
(4R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96576671
(4S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96576672
N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897783

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96575038) is (4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is c1ccc(CCn2cnnc2CN[C@H]2CCOC3(CCOCC3)C2)cc1.
What is the InChIKey of (4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is VTWQJHPIWFAVLN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-2-4-17(5-3-1)6-10-24-16-22-23-19(24)15-21-18-7-11-26-20(14-18)8-12-25-13-9-20/h1-5,16,18,21H,6-15H2/t18-/m0/s1.
What are the key properties of (4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 356.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96575038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).