(2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one

C19H27N5O2 — CID 31044739

IUPAC(2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one
SMILESCC(C)[C@H](Oc1ccccc1)C(=O)N1CCC(n2cc(CN)nn2)CC1
InChIInChI=1S/C19H27N5O2/c1-14(2)18(26-17-6-4-3-5-7-17)19(25)23-10-8-16(9-11-23)24-13-15(12-20)21-22-24/h3-7,13-14,16,18H,8-12,20H2,1-2H3/t18-/m0/s1
InChIKeyDYDYHIDCYCKLMC-SFHVURJKSA-N
MW357.46 g/mol
LogP2.00
Rot. Bonds6

About (2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one

(2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one (PubChem CID 31044739) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one
PubChem CID31044739
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one
SMILESCC(C)[C@H](Oc1ccccc1)C(=O)N1CCC(n2cc(CN)nn2)CC1
InChIInChI=1S/C19H27N5O2/c1-14(2)18(26-17-6-4-3-5-7-17)19(25)23-10-8-16(9-11-23)24-13-15(12-20)21-22-24/h3-7,13-14,16,18H,8-12,20H2,1-2H3/t18-/m0/s1
InChIKeyDYDYHIDCYCKLMC-SFHVURJKSA-N
XLogP2.00
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one?
The IUPAC name of (2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one (CID 31044739) is (2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one.
What is the SMILES notation for (2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one?
The canonical SMILES for (2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one is CC(C)[C@H](Oc1ccccc1)C(=O)N1CCC(n2cc(CN)nn2)CC1.
What is the InChIKey of (2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one?
The InChIKey is DYDYHIDCYCKLMC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-14(2)18(26-17-6-4-3-5-7-17)19(25)23-10-8-16(9-11-23)24-13-15(12-20)21-22-24/h3-7,13-14,16,18H,8-12,20H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one?
(2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one has a molecular weight of 357.46 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-(aminomethyl)triazol-1-yl]piperidin-1-yl]-3-methyl-2-phenoxybutan-1-one is sourced from PubChem (CID 31044739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).