(1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine

C20H29N5O — CID 72883512

IUPAC(1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C[C@H](N)c2nc(C3CC3)nn2C2CCN(C)CC2)cc1
InChIInChI=1S/C20H29N5O/c1-24-11-9-16(10-12-24)25-20(22-19(23-25)15-5-6-15)18(21)13-14-3-7-17(26-2)8-4-14/h3-4,7-8,15-16,18H,5-6,9-13,21H2,1-2H3/t18-/m0/s1
InChIKeyAQDXXOKSSAXAAB-SFHVURJKSA-N
MW355.49 g/mol
LogP2.67
Rot. Bonds6

About (1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine

(1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine (PubChem CID 72883512) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is (1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine
PubChem CID72883512
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name(1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C[C@H](N)c2nc(C3CC3)nn2C2CCN(C)CC2)cc1
InChIInChI=1S/C20H29N5O/c1-24-11-9-16(10-12-24)25-20(22-19(23-25)15-5-6-15)18(21)13-14-3-7-17(26-2)8-4-14/h3-4,7-8,15-16,18H,5-6,9-13,21H2,1-2H3/t18-/m0/s1
InChIKeyAQDXXOKSSAXAAB-SFHVURJKSA-N
XLogP2.67
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 45827511
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CID 53558359
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CID 53571508
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CID 53588375
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CID 53595268
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CID 53609917
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CID 53610296
CID 53610296

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine (CID 72883512) is (1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine is COc1ccc(C[C@H](N)c2nc(C3CC3)nn2C2CCN(C)CC2)cc1.
What is the InChIKey of (1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine?
The InChIKey is AQDXXOKSSAXAAB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N5O/c1-24-11-9-16(10-12-24)25-20(22-19(23-25)15-5-6-15)18(21)13-14-3-7-17(26-2)8-4-14/h3-4,7-8,15-16,18H,5-6,9-13,21H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine?
(1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine has a molecular weight of 355.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-cyclopropyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 72883512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).