N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride

C27H29ClN4S — CID 22646421

IUPACN'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride
SMILESCl.N/C(=N\c1ccc(CCCCNc2ccc(Nc3ccccc3)cc2)cc1)c1cccs1
InChIInChI=1S/C27H28N4S.ClH/c28-27(26-10-6-20-32-26)31-25-13-11-21(12-14-25)7-4-5-19-29-22-15-17-24(18-16-22)30-23-8-2-1-3-9-23;/h1-3,6,8-18,20,29-30H,4-5,7,19H2,(H2,28,31);1H
InChIKeyXZEBCEWOTPLMKO-UHFFFAOYSA-N
MW477.08 g/mol
LogP7.39
Rot. Bonds10

About N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride

N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride (PubChem CID 22646421) has the molecular formula C27H29ClN4S and a molecular weight of 477.08 g/mol. Its IUPAC name is N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride
PubChem CID22646421
Molecular FormulaC27H29ClN4S
Molecular Weight477.08 g/mol
Exact Mass476.18
IUPAC NameN'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride
SMILESCl.N/C(=N\c1ccc(CCCCNc2ccc(Nc3ccccc3)cc2)cc1)c1cccs1
InChIInChI=1S/C27H28N4S.ClH/c28-27(26-10-6-20-32-26)31-25-13-11-21(12-14-25)7-4-5-19-29-22-15-17-24(18-16-22)30-23-8-2-1-3-9-23;/h1-3,6,8-18,20,29-30H,4-5,7,19H2,(H2,28,31);1H
InChIKeyXZEBCEWOTPLMKO-UHFFFAOYSA-N
XLogP7.39
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.08
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', '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'}

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Related Compounds

N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide
CID 22646381
N'-[3-(2-anilinoethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride
CID 67795805
4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(2-anilinophenyl)butanamide
CID 15462191
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-phenylurea
CID 18976281
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]benzamide
CID 19353828
4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(4-phenoxyphenyl)butanamide
CID 22646356
N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide
CID 18976244
N'-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]thiophene-2-carboximidamide
CID 54405425
N'-[4-[2-[2-(3-chlorophenyl)ethylamino]ethyl]phenyl]thiophene-2-carboximidamide
CID 71718237
acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 70185764
N-[4-[[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethylamino]methyl]phenyl]acetamide
CID 18765781
N'-[4-[2-(3-phenylprop-2-enylamino)ethyl]phenyl]thiophene-2-carboximidamide;hydroiodide
CID 69027776

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride?
The IUPAC name of N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride (CID 22646421) is N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride is Cl.N/C(=N\c1ccc(CCCCNc2ccc(Nc3ccccc3)cc2)cc1)c1cccs1.
What is the InChIKey of N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride?
The InChIKey is XZEBCEWOTPLMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4S.ClH/c28-27(26-10-6-20-32-26)31-25-13-11-21(12-14-25)7-4-5-19-29-22-15-17-24(18-16-22)30-23-8-2-1-3-9-23;/h1-3,6,8-18,20,29-30H,4-5,7,19H2,(H2,28,31);1H.
What are the key properties of N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride?
N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride has a molecular weight of 477.08 g/mol, XLogP of 7.39, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 22646421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).