(2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine

C22H32N4 — CID 97221084

IUPAC(2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine
SMILESCCN1CCN(c2cc(CN[C@@H](C)CCc3ccccc3)ccn2)CC1
InChIInChI=1S/C22H32N4/c1-3-25-13-15-26(16-14-25)22-17-21(11-12-23-22)18-24-19(2)9-10-20-7-5-4-6-8-20/h4-8,11-12,17,19,24H,3,9-10,13-16,18H2,1-2H3/t19-/m0/s1
InChIKeyXSVMKZWQQUEEKH-IBGZPJMESA-N
MW352.53 g/mol
LogP3.33
Rot. Bonds8

About (2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine

(2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine (PubChem CID 97221084) has the molecular formula C22H32N4 and a molecular weight of 352.53 g/mol. Its IUPAC name is (2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine
PubChem CID97221084
Molecular FormulaC22H32N4
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC Name(2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine
SMILESCCN1CCN(c2cc(CN[C@@H](C)CCc3ccccc3)ccn2)CC1
InChIInChI=1S/C22H32N4/c1-3-25-13-15-26(16-14-25)22-17-21(11-12-23-22)18-24-19(2)9-10-20-7-5-4-6-8-20/h4-8,11-12,17,19,24H,3,9-10,13-16,18H2,1-2H3/t19-/m0/s1
InChIKeyXSVMKZWQQUEEKH-IBGZPJMESA-N
XLogP3.33
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine (CID 97221084) is (2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine is CCN1CCN(c2cc(CN[C@@H](C)CCc3ccccc3)ccn2)CC1.
What is the InChIKey of (2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is XSVMKZWQQUEEKH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N4/c1-3-25-13-15-26(16-14-25)22-17-21(11-12-23-22)18-24-19(2)9-10-20-7-5-4-6-8-20/h4-8,11-12,17,19,24H,3,9-10,13-16,18H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine?
(2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 352.53 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 97221084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).