2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide

C19H25ClN4OS — CID 111704062

IUPAC2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C19H25ClN4OS/c1-3-21-19(24-12-14(2)15-8-11-26-13-15)23-10-9-22-18(25)16-6-4-5-7-17(16)20/h4-8,11,13-14H,3,9-10,12H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyPUUAAOCFEXGIAB-UHFFFAOYSA-N
MW392.96 g/mol
LogP3.49
Rot. Bonds8

About 2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111704062) has the molecular formula C19H25ClN4OS and a molecular weight of 392.96 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111704062
Molecular FormulaC19H25ClN4OS
Molecular Weight392.96 g/mol
Exact Mass392.14
IUPAC Name2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C19H25ClN4OS/c1-3-21-19(24-12-14(2)15-8-11-26-13-15)23-10-9-22-18(25)16-6-4-5-7-17(16)20/h4-8,11,13-14H,3,9-10,12H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyPUUAAOCFEXGIAB-UHFFFAOYSA-N
XLogP3.49
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 53.49
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

2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111704679
propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111704086
methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
CID 111704364
1-ethyl-3-(5-methoxypentyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703279
methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703799
2-chloro-N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111715205
1-[2-(diethylamino)ethyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703565
2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 109493747
N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111704133
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704643
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
2-chloro-N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]benzamide
CID 111123905

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide (CID 111704062) is 2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CC(C)c1ccsc1)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is PUUAAOCFEXGIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4OS/c1-3-21-19(24-12-14(2)15-8-11-26-13-15)23-10-9-22-18(25)16-6-4-5-7-17(16)20/h4-8,11,13-14H,3,9-10,12H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of 2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 392.96 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111704062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).