N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane

C28H49NO — CID 143730774

IUPACN-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane
SMILESCC(C)=CC=C(C)C.CCC.CCCCCCc1ccc(N(C=O)CCCC)cc1
InChIInChI=1S/C17H27NO.C8H14.C3H8/c1-3-5-7-8-9-16-10-12-17(13-11-16)18(15-19)14-6-4-2;1-7(2)5-6-8(3)4;1-3-2/h10-13,15H,3-9,14H2,1-2H3;5-6H,1-4H3;3H2,1-2H3
InChIKeyKWJUFUAGGALTMI-UHFFFAOYSA-N
MW415.71 g/mol
LogP8.91
Rot. Bonds11

About N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane

N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane (PubChem CID 143730774) has the molecular formula C28H49NO and a molecular weight of 415.71 g/mol. Its IUPAC name is N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane.

Molecular Properties

Compound NameN-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane
PubChem CID143730774
Molecular FormulaC28H49NO
Molecular Weight415.71 g/mol
Exact Mass415.38
IUPAC NameN-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane
SMILESCC(C)=CC=C(C)C.CCC.CCCCCCc1ccc(N(C=O)CCCC)cc1
InChIInChI=1S/C17H27NO.C8H14.C3H8/c1-3-5-7-8-9-16-10-12-17(13-11-16)18(15-19)14-6-4-2;1-7(2)5-6-8(3)4;1-3-2/h10-13,15H,3-9,14H2,1-2H3;5-6H,1-4H3;3H2,1-2H3
InChIKeyKWJUFUAGGALTMI-UHFFFAOYSA-N
XLogP8.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.71
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(4-hexylphenyl)formamide
CID 88551243
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401
4-(4-hexylphenyl)butan-2-one
CID 67820742
2-(4-dodecylphenyl)acetaldehyde
CID 175020639
4-heptyl-N,N-dimethylaniline
CID 20777180
carbamoyl-(4-nonylphenyl)carbamic acid
CID 18988894
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
N,4-dibutyl-N-octylaniline
CID 175203597
1-butyl-4-nonylbenzene
CID 59545302
2-(4-dodecyl-N-ethylanilino)acetic acid
CID 139931897
N,N-dichloro-4-hexylaniline
CID 87850897

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane?
The IUPAC name of N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane (CID 143730774) is N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane.
What is the SMILES notation for N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane?
The canonical SMILES for N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane is CC(C)=CC=C(C)C.CCC.CCCCCCc1ccc(N(C=O)CCCC)cc1.
What is the InChIKey of N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane?
The InChIKey is KWJUFUAGGALTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO.C8H14.C3H8/c1-3-5-7-8-9-16-10-12-17(13-11-16)18(15-19)14-6-4-2;1-7(2)5-6-8(3)4;1-3-2/h10-13,15H,3-9,14H2,1-2H3;5-6H,1-4H3;3H2,1-2H3.
What are the key properties of N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane?
N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane has a molecular weight of 415.71 g/mol, XLogP of 8.91, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(4-hexylphenyl)formamide;2,5-dimethylhexa-2,4-diene;propane is sourced from PubChem (CID 143730774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).