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

C18H23ClN4OS — CID 111704679

IUPAC2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccccc1Cl)NCC(C)c1ccsc1
InChIInChI=1S/C18H23ClN4OS/c1-13(14-7-10-25-12-14)11-23-18(20-2)22-9-8-21-17(24)15-5-3-4-6-16(15)19/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyNMZJLBCZXFKNQR-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.10
Rot. Bonds7

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

2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111704679) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111704679
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC Name2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccccc1Cl)NCC(C)c1ccsc1
InChIInChI=1S/C18H23ClN4OS/c1-13(14-7-10-25-12-14)11-23-18(20-2)22-9-8-21-17(24)15-5-3-4-6-16(15)19/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyNMZJLBCZXFKNQR-UHFFFAOYSA-N
XLogP3.10
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.10
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-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111342219
2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111704062
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703099
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703727
3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111703364
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111703057
2-chloro-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110949128
methyl 7-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703909
2-chloro-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111259667
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704496

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide (CID 111704679) is 2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccccc1Cl)NCC(C)c1ccsc1.
What is the InChIKey of 2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is NMZJLBCZXFKNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-13(14-7-10-25-12-14)11-23-18(20-2)22-9-8-21-17(24)15-5-3-4-6-16(15)19/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,21,24)(H2,20,22,23).
What are the key properties of 2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 378.93 g/mol, XLogP of 3.10, 7 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'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111704679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).