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

C25H47N5O — CID 142954106

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;ethane;(Z)-prop-1-en-1-amine
SMILESC/C=C\N.C=CCCN(CC/N=C/C=C\C(=C)C)C1CCN(C(=O)[C@H](C)N)CC1.CC
InChIInChI=1S/C20H34N4O.C3H7N.C2H6/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;1-2-3-4;1-2/h5,7-8,11,18-19H,1-2,6,9-10,12-16,21H2,3-4H3;2-3H,4H2,1H3;1-2H3/b8-7-,22-11+;3-2-;/t18-;;/m0../s1
InChIKeyUWXQTSPOEHYCLF-CYNHYHDISA-N
MW433.69 g/mol
LogP3.91
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;ethane;(Z)-prop-1-en-1-amine

(2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one;ethane;(Z)-prop-1-en-1-amine (PubChem CID 142954106) has the molecular formula C25H47N5O and a molecular weight of 433.69 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;ethane;(Z)-prop-1-en-1-amine.

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;ethane;(Z)-prop-1-en-1-amine
PubChem CID142954106
Molecular FormulaC25H47N5O
Molecular Weight433.69 g/mol
Exact Mass433.38
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;ethane;(Z)-prop-1-en-1-amine
SMILESC/C=C\N.C=CCCN(CC/N=C/C=C\C(=C)C)C1CCN(C(=O)[C@H](C)N)CC1.CC
InChIInChI=1S/C20H34N4O.C3H7N.C2H6/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;1-2-3-4;1-2/h5,7-8,11,18-19H,1-2,6,9-10,12-16,21H2,3-4H3;2-3H,4H2,1H3;1-2H3/b8-7-,22-11+;3-2-;/t18-;;/m0../s1
InChIKeyUWXQTSPOEHYCLF-CYNHYHDISA-N
XLogP3.91
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.69
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one;ethane;(Z)-prop-1-en-1-amine with MolForge

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Related Compounds

(5E)-5-[(Z)-3-amino-2-methylprop-2-enylidene]-6-methylidene-1-piperidin-4-ylpyrazin-2-one
CID 88962899
(4Z,6E)-2,7-diamino-4-[(E)-3-iminoprop-1-enyl]-1-piperazin-1-ylhepta-4,6-dien-1-one
CID 124143200
(Z)-2-[1-[(3S)-4-[1-[(Z,2Z)-2-(aminomethylidene)-5-methyliminohex-3-enoyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]propan-2-ylideneamino]-3-(methylideneamino)prop-2-enamide
CID 143284145
(2E,5Z)-1-[4-[[6-[[(1Z)-buta-1,3-dienyl]-ethylamino]-3-methylcyclohexa-1,5-dien-1-yl]amino]piperidin-1-yl]-2-methyl-4-methylidene-7-prop-2-enyliminohepta-2,5-dien-1-one;ethane
CID 144114215
ethane;(Z,4Z)-4-[(methylideneamino)methylidene]-1-(2-methylpiperazin-1-yl)hept-5-en-1-one
CID 145342127
(3Z,7Z)-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-[(2-piperidin-1-ylacetyl)amino]deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide;(Z)-3-methyliminoprop-1-en-1-amine
CID 170635465
(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
(2E,5Z)-1-[4-[[6-[[(1Z)-buta-1,3-dienyl]-ethylamino]-3-methylcyclohexa-1,5-dien-1-yl]amino]piperidin-1-yl]-2-methyl-4-methylidene-7-prop-2-enyliminohepta-2,5-dien-1-one
CID 144114216
N-[(1Z,3E,5Z,7E)-8-methyl-3-(methylamino)-6-methylidene-5-(2-methyliminoethylidene)-9-(2-methylpiperidin-1-yl)nona-1,3,7-trienyl]acetamide
CID 177353064

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;ethane;(Z)-prop-1-en-1-amine?
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;ethane;(Z)-prop-1-en-1-amine (CID 142954106) 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;ethane;(Z)-prop-1-en-1-amine.
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;ethane;(Z)-prop-1-en-1-amine?
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;ethane;(Z)-prop-1-en-1-amine is C/C=C\N.C=CCCN(CC/N=C/C=C\C(=C)C)C1CCN(C(=O)[C@H](C)N)CC1.CC.
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;ethane;(Z)-prop-1-en-1-amine?
The InChIKey is UWXQTSPOEHYCLF-CYNHYHDISA-N. The full InChI is InChI=1S/C20H34N4O.C3H7N.C2H6/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;1-2-3-4;1-2/h5,7-8,11,18-19H,1-2,6,9-10,12-16,21H2,3-4H3;2-3H,4H2,1H3;1-2H3/b8-7-,22-11+;3-2-;/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;ethane;(Z)-prop-1-en-1-amine?
(2S)-2-amino-1-[4-[but-3-enyl-[2-[[(2Z)-4-methylpenta-2,4-dienylidene]amino]ethyl]amino]piperidin-1-yl]propan-1-one;ethane;(Z)-prop-1-en-1-amine has a molecular weight of 433.69 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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;ethane;(Z)-prop-1-en-1-amine is sourced from PubChem (CID 142954106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).