N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide

C21H30N4OS — CID 111172591

IUPACN-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NC(C)CCc1ccccc1
InChIInChI=1S/C21H30N4OS/c1-3-22-21(25-17(2)12-13-18-9-5-4-6-10-18)24-15-8-14-23-20(26)19-11-7-16-27-19/h4-7,9-11,16-17H,3,8,12-15H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyADFTWJOYIVLBFB-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.44
Rot. Bonds10

About N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide

N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide (PubChem CID 111172591) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide
PubChem CID111172591
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC NameN-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NC(C)CCc1ccccc1
InChIInChI=1S/C21H30N4OS/c1-3-22-21(25-17(2)12-13-18-9-5-4-6-10-18)24-15-8-14-23-20(26)19-11-7-16-27-19/h4-7,9-11,16-17H,3,8,12-15H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyADFTWJOYIVLBFB-UHFFFAOYSA-N
XLogP3.44
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110944914
N-[3-[[ethylamino-(pentylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111130027
N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 109471821
N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110986618
N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110991485
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111342682
N-[3-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111927090
2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172620
N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111213869
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172555
1-ethyl-3-(4-phenylbutan-2-yl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111171954

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide (CID 111172591) is N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\CCCNC(=O)c1cccs1)NC(C)CCc1ccccc1.
What is the InChIKey of N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The InChIKey is ADFTWJOYIVLBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-3-22-21(25-17(2)12-13-18-9-5-4-6-10-18)24-15-8-14-23-20(26)19-11-7-16-27-19/h4-7,9-11,16-17H,3,8,12-15H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide has a molecular weight of 386.57 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111172591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).