(3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine

C21H31N3OS — CID 68970450

IUPAC(3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine
SMILESCOc1ccc(C(N)(c2ccsc2)C2CCN([C@H](C)CCN)CC2)cc1
InChIInChI=1S/C21H31N3OS/c1-16(7-11-22)24-12-8-18(9-13-24)21(23,19-10-14-26-15-19)17-3-5-20(25-2)6-4-17/h3-6,10,14-16,18H,7-9,11-13,22-23H2,1-2H3/t16-,21?/m1/s1
InChIKeyNXFHFLYCCOAOLS-UJONTBEJSA-N
MW373.57 g/mol
LogP3.41
Rot. Bonds7

About (3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine

(3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine (PubChem CID 68970450) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is (3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine.

Molecular Properties

Compound Name(3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine
PubChem CID68970450
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name(3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine
SMILESCOc1ccc(C(N)(c2ccsc2)C2CCN([C@H](C)CCN)CC2)cc1
InChIInChI=1S/C21H31N3OS/c1-16(7-11-22)24-12-8-18(9-13-24)21(23,19-10-14-26-15-19)17-3-5-20(25-2)6-4-17/h3-6,10,14-16,18H,7-9,11-13,22-23H2,1-2H3/t16-,21?/m1/s1
InChIKeyNXFHFLYCCOAOLS-UJONTBEJSA-N
XLogP3.41
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine?
The IUPAC name of (3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine (CID 68970450) is (3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine.
What is the SMILES notation for (3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine?
The canonical SMILES for (3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine is COc1ccc(C(N)(c2ccsc2)C2CCN([C@H](C)CCN)CC2)cc1.
What is the InChIKey of (3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine?
The InChIKey is NXFHFLYCCOAOLS-UJONTBEJSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-16(7-11-22)24-12-8-18(9-13-24)21(23,19-10-14-26-15-19)17-3-5-20(25-2)6-4-17/h3-6,10,14-16,18H,7-9,11-13,22-23H2,1-2H3/t16-,21?/m1/s1.
What are the key properties of (3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine?
(3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine has a molecular weight of 373.57 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[amino-(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidin-1-yl]butan-1-amine is sourced from PubChem (CID 68970450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).