butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene

C43H68N2O — CID 144513943

IUPACbutane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene
SMILESC=C(C)CCCC.C=C/C(=C\C=C/C)C(=O)Nc1ccc(C(=C)NCCCC)cc1C.CCCC.CCCCc1ccccc1C
InChIInChI=1S/C21H28N2O.C11H16.C7H14.C4H10/c1-6-9-11-18(8-3)21(24)23-20-13-12-19(15-16(20)4)17(5)22-14-10-7-2;1-3-4-8-11-9-6-5-7-10(11)2;1-4-5-6-7(2)3;1-3-4-2/h6,8-9,11-13,15,22H,3,5,7,10,14H2,1-2,4H3,(H,23,24);5-7,9H,3-4,8H2,1-2H3;2,4-6H2,1,3H3;3-4H2,1-2H3/b9-6-,18-11+;;;
InChIKeyYOJWZVOTSWCWBW-KZNXJHCZSA-N
MW629.03 g/mol
LogP12.88
Rot. Bonds16

About butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene

butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene (PubChem CID 144513943) has the molecular formula C43H68N2O and a molecular weight of 629.03 g/mol. Its IUPAC name is butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene.

Molecular Properties

Compound Namebutane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene
PubChem CID144513943
Molecular FormulaC43H68N2O
Molecular Weight629.03 g/mol
Exact Mass628.53
IUPAC Namebutane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene
SMILESC=C(C)CCCC.C=C/C(=C\C=C/C)C(=O)Nc1ccc(C(=C)NCCCC)cc1C.CCCC.CCCCc1ccccc1C
InChIInChI=1S/C21H28N2O.C11H16.C7H14.C4H10/c1-6-9-11-18(8-3)21(24)23-20-13-12-19(15-16(20)4)17(5)22-14-10-7-2;1-3-4-8-11-9-6-5-7-10(11)2;1-4-5-6-7(2)3;1-3-4-2/h6,8-9,11-13,15,22H,3,5,7,10,14H2,1-2,4H3,(H,23,24);5-7,9H,3-4,8H2,1-2H3;2,4-6H2,1,3H3;3-4H2,1-2H3/b9-6-,18-11+;;;
InChIKeyYOJWZVOTSWCWBW-KZNXJHCZSA-N
XLogP12.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.03
LogP ≤ 512.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene
CID 144513839
5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene
CID 144514353
1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene
CID 144513860
butane;1-butyl-2-methylbenzene;2-methyl-5-(10-methyl-7-methylideneundeca-1,10-dien-2-yl)-N-[1-(1H-pyrrol-2-yl)ethenyl]aniline
CID 144514373
4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine
CID 144514175
N-butyl-N'-[(2-methylphenyl)methyl]oxamide
CID 2174476
methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine
CID 144514178
butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene
CID 144514343
butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene
CID 144513808
hexan-2-one;1-methyl-2-propylbenzene
CID 144659527
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CID 94266976
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Frequently Asked Questions

What is the IUPAC name of butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene?
The IUPAC name of butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene (CID 144513943) is butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene.
What is the SMILES notation for butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene?
The canonical SMILES for butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene is C=C(C)CCCC.C=C/C(=C\C=C/C)C(=O)Nc1ccc(C(=C)NCCCC)cc1C.CCCC.CCCCc1ccccc1C.
What is the InChIKey of butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene?
The InChIKey is YOJWZVOTSWCWBW-KZNXJHCZSA-N. The full InChI is InChI=1S/C21H28N2O.C11H16.C7H14.C4H10/c1-6-9-11-18(8-3)21(24)23-20-13-12-19(15-16(20)4)17(5)22-14-10-7-2;1-3-4-8-11-9-6-5-7-10(11)2;1-4-5-6-7(2)3;1-3-4-2/h6,8-9,11-13,15,22H,3,5,7,10,14H2,1-2,4H3,(H,23,24);5-7,9H,3-4,8H2,1-2H3;2,4-6H2,1,3H3;3-4H2,1-2H3/b9-6-,18-11+;;;.
What are the key properties of butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene?
butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene has a molecular weight of 629.03 g/mol, XLogP of 12.88, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene is sourced from PubChem (CID 144513943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).