N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide

C42H60N4O2S — CID 22024902

IUPACN'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
SMILESCCCCCCCCCc1cc(/C=C/C(=O)N2CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC2)cc(CCCCCCCCC)c1O
InChIInChI=1S/C42H60N4O2S/c1-3-5-7-9-11-13-15-18-35-32-34(33-36(41(35)48)19-16-14-12-10-8-6-4-2)21-26-40(47)46-29-27-45(28-30-46)38-24-22-37(23-25-38)44-42(43)39-20-17-31-49-39/h17,20-26,31-33,48H,3-16,18-19,27-30H2,1-2H3,(H2,43,44)/b26-21+
InChIKeyRANNJXDXXKPHGI-YYADALCUSA-N
MW685.04 g/mol
LogP10.44
Rot. Bonds21

About N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide

N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide (PubChem CID 22024902) has the molecular formula C42H60N4O2S and a molecular weight of 685.04 g/mol. Its IUPAC name is N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
PubChem CID22024902
Molecular FormulaC42H60N4O2S
Molecular Weight685.04 g/mol
Exact Mass684.44
IUPAC NameN'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
SMILESCCCCCCCCCc1cc(/C=C/C(=O)N2CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC2)cc(CCCCCCCCC)c1O
InChIInChI=1S/C42H60N4O2S/c1-3-5-7-9-11-13-15-18-35-32-34(33-36(41(35)48)19-16-14-12-10-8-6-4-2)21-26-40(47)46-29-27-45(28-30-46)38-24-22-37(23-25-38)44-42(43)39-20-17-31-49-39/h17,20-26,31-33,48H,3-16,18-19,27-30H2,1-2H3,(H2,43,44)/b26-21+
InChIKeyRANNJXDXXKPHGI-YYADALCUSA-N
XLogP10.44
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.04
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 10053994
N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 85104881
N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride
CID 85104880
N'-[4-[4-[3-(3,5-dibutoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-1H-pyrrole-2-carboximidamide
CID 136653060
acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 70185764
N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 22646350
N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 18765768
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-2-[(4-hydroxyphenyl)methylidene]butanamide
CID 139922641
[4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 169354491
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide
CID 3935359

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide (CID 22024902) is N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide is CCCCCCCCCc1cc(/C=C/C(=O)N2CCN(c3ccc(/N=C(\N)c4cccs4)cc3)CC2)cc(CCCCCCCCC)c1O.
What is the InChIKey of N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
The InChIKey is RANNJXDXXKPHGI-YYADALCUSA-N. The full InChI is InChI=1S/C42H60N4O2S/c1-3-5-7-9-11-13-15-18-35-32-34(33-36(41(35)48)19-16-14-12-10-8-6-4-2)21-26-40(47)46-29-27-45(28-30-46)38-24-22-37(23-25-38)44-42(43)39-20-17-31-49-39/h17,20-26,31-33,48H,3-16,18-19,27-30H2,1-2H3,(H2,43,44)/b26-21+.
What are the key properties of N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide has a molecular weight of 685.04 g/mol, XLogP of 10.44, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-[(E)-3-[4-hydroxy-3,5-di(nonyl)phenyl]prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 22024902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).