(2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one

C20H34N4O — CID 142954107

IUPAC(2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one
SMILESC=CCCN(CC/N=C/C=C\C(=C)C)C1CCN(C(=O)[C@H](C)N)CC1
InChIInChI=1S/C20H34N4O/c1-5-6-13-23(16-12-22-11-7-8-17(2)3)19-9-14-24(15-10-19)20(25)18(4)21/h5,7-8,11,18-19H,1-2,6,9-10,12-16,21H2,3-4H3/b8-7-,22-11+/t18-/m0/s1
InChIKeyMDWXQTXXIPNLSS-HPTWTNKVSA-N
MW346.52 g/mol
LogP2.41
Rot. Bonds10

About (2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one

(2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one (PubChem CID 142954107) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one
PubChem CID142954107
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name(2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one
SMILESC=CCCN(CC/N=C/C=C\C(=C)C)C1CCN(C(=O)[C@H](C)N)CC1
InChIInChI=1S/C20H34N4O/c1-5-6-13-23(16-12-22-11-7-8-17(2)3)19-9-14-24(15-10-19)20(25)18(4)21/h5,7-8,11,18-19H,1-2,6,9-10,12-16,21H2,3-4H3/b8-7-,22-11+/t18-/m0/s1
InChIKeyMDWXQTXXIPNLSS-HPTWTNKVSA-N
XLogP2.41
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one (CID 142954107) is (2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one is C=CCCN(CC/N=C/C=C\C(=C)C)C1CCN(C(=O)[C@H](C)N)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is MDWXQTXXIPNLSS-HPTWTNKVSA-N. The full InChI is InChI=1S/C20H34N4O/c1-5-6-13-23(16-12-22-11-7-8-17(2)3)19-9-14-24(15-10-19)20(25)18(4)21/h5,7-8,11,18-19H,1-2,6,9-10,12-16,21H2,3-4H3/b8-7-,22-11+/t18-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 346.52 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 142954107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).