(2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine

C19H27N5 — CID 129285130

IUPAC(2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine
SMILESC1=C[C@]2(C[C@H]2NCC2CCN(CCc3ccccc3)CC2)N=NN1
InChIInChI=1S/C19H27N5/c1-2-4-16(5-3-1)6-11-24-12-7-17(8-13-24)15-20-18-14-19(18)9-10-21-23-22-19/h1-5,9-10,17-18,20H,6-8,11-15H2,(H,21,22)/t18-,19-/m1/s1
InChIKeyONZQHVCAWBUKBJ-RTBURBONSA-N
MW325.46 g/mol
LogP2.53
Rot. Bonds6

About (2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine

(2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine (PubChem CID 129285130) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is (2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine.

Molecular Properties

Compound Name(2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine
PubChem CID129285130
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC Name(2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine
SMILESC1=C[C@]2(C[C@H]2NCC2CCN(CCc3ccccc3)CC2)N=NN1
InChIInChI=1S/C19H27N5/c1-2-4-16(5-3-1)6-11-24-12-7-17(8-13-24)15-20-18-14-19(18)9-10-21-23-22-19/h1-5,9-10,17-18,20H,6-8,11-15H2,(H,21,22)/t18-,19-/m1/s1
InChIKeyONZQHVCAWBUKBJ-RTBURBONSA-N
XLogP2.53
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1'R)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-amine
CID 145339119
1,4-bis(2-phenylethyl)piperidine
CID 86059939
N,1-bis(2-phenylethyl)piperidin-4-amine
CID 24785666
N-(cyclopropylmethyl)-1-(3-phenylpropyl)piperidin-4-amine
CID 24731541
(2S)-2-[[1-(2-phenylethyl)piperidin-4-yl]methylamino]propan-1-ol
CID 95130314
1-(2-phenylethyl)-N-(thiolan-3-ylmethyl)piperidin-4-amine
CID 107165898
2-phenoxy-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
CID 16895752
hypochlorous acid;1-(2-phenylethyl)piperidin-4-amine
CID 159010718
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
2-fluoro-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]benzamide
CID 16895768
N'-cyclopentyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886913
1-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-4,5-dihydroimidazol-2-amine
CID 120970589

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine?
The IUPAC name of (2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine (CID 129285130) is (2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine.
What is the SMILES notation for (2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine?
The canonical SMILES for (2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine is C1=C[C@]2(C[C@H]2NCC2CCN(CCc3ccccc3)CC2)N=NN1.
What is the InChIKey of (2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine?
The InChIKey is ONZQHVCAWBUKBJ-RTBURBONSA-N. The full InChI is InChI=1S/C19H27N5/c1-2-4-16(5-3-1)6-11-24-12-7-17(8-13-24)15-20-18-14-19(18)9-10-21-23-22-19/h1-5,9-10,17-18,20H,6-8,11-15H2,(H,21,22)/t18-,19-/m1/s1.
What are the key properties of (2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine?
(2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine has a molecular weight of 325.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,5,6-triazaspiro[2.5]octa-4,7-dien-2-amine is sourced from PubChem (CID 129285130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).