ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene

C43H63N3 — CID 142232855

IUPACethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene
SMILESC=C(C)Nc1ccc(CCC(=C)Nc2ccc(C(=C)C)cc2)cc1.CC.CC1C=C1.CCC1CCNCC1.Cc1ccccc1C
InChIInChI=1S/C22H26N2.C8H10.C7H15N.C4H6.C2H6/c1-16(2)20-10-14-22(15-11-20)24-18(5)6-7-19-8-12-21(13-9-19)23-17(3)4;1-7-5-3-4-6-8(7)2;1-2-7-3-5-8-6-4-7;1-4-2-3-4;1-2/h8-15,23-24H,1,3,5-7H2,2,4H3;3-6H,1-2H3;7-8H,2-6H2,1H3;2-4H,1H3;1-2H3
InChIKeyUYWUAYGPAANLBX-UHFFFAOYSA-N
MW622.00 g/mol
LogP12.14
Rot. Bonds9

About ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene

ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene (PubChem CID 142232855) has the molecular formula C43H63N3 and a molecular weight of 622.00 g/mol. Its IUPAC name is ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene.

Molecular Properties

Compound Nameethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene
PubChem CID142232855
Molecular FormulaC43H63N3
Molecular Weight622.00 g/mol
Exact Mass621.50
IUPAC Nameethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene
SMILESC=C(C)Nc1ccc(CCC(=C)Nc2ccc(C(=C)C)cc2)cc1.CC.CC1C=C1.CCC1CCNCC1.Cc1ccccc1C
InChIInChI=1S/C22H26N2.C8H10.C7H15N.C4H6.C2H6/c1-16(2)20-10-14-22(15-11-20)24-18(5)6-7-19-8-12-21(13-9-19)23-17(3)4;1-7-5-3-4-6-8(7)2;1-2-7-3-5-8-6-4-7;1-4-2-3-4;1-2/h8-15,23-24H,1,3,5-7H2,2,4H3;3-6H,1-2H3;7-8H,2-6H2,1H3;2-4H,1H3;1-2H3
InChIKeyUYWUAYGPAANLBX-UHFFFAOYSA-N
XLogP12.14
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.00
LogP ≤ 512.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene?
The IUPAC name of ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene (CID 142232855) is ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene.
What is the SMILES notation for ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene?
The canonical SMILES for ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene is C=C(C)Nc1ccc(CCC(=C)Nc2ccc(C(=C)C)cc2)cc1.CC.CC1C=C1.CCC1CCNCC1.Cc1ccccc1C.
What is the InChIKey of ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene?
The InChIKey is UYWUAYGPAANLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2.C8H10.C7H15N.C4H6.C2H6/c1-16(2)20-10-14-22(15-11-20)24-18(5)6-7-19-8-12-21(13-9-19)23-17(3)4;1-7-5-3-4-6-8(7)2;1-2-7-3-5-8-6-4-7;1-4-2-3-4;1-2/h8-15,23-24H,1,3,5-7H2,2,4H3;3-6H,1-2H3;7-8H,2-6H2,1H3;2-4H,1H3;1-2H3.
What are the key properties of ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene?
ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene has a molecular weight of 622.00 g/mol, XLogP of 12.14, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethylpiperidine;3-methylcyclopropene;N-prop-1-en-2-yl-4-[3-(4-prop-1-en-2-ylanilino)but-3-enyl]aniline;1,2-xylene is sourced from PubChem (CID 142232855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).