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

C19H32ClN5O2 — CID 111652902

IUPAC2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CCN(C)CCCOC)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C19H32ClN5O2/c1-4-21-19(24-12-14-25(2)13-7-15-27-3)23-11-10-22-18(26)16-8-5-6-9-17(16)20/h5-6,8-9H,4,7,10-15H2,1-3H3,(H,22,26)(H2,21,23,24)
InChIKeyIOQHXDIJDBECKE-UHFFFAOYSA-N
MW397.95 g/mol
LogP1.59
Rot. Bonds12

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

2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111652902) has the molecular formula C19H32ClN5O2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111652902
Molecular FormulaC19H32ClN5O2
Molecular Weight397.95 g/mol
Exact Mass397.22
IUPAC Name2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CCN(C)CCCOC)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C19H32ClN5O2/c1-4-21-19(24-12-14-25(2)13-7-15-27-3)23-11-10-22-18(26)16-8-5-6-9-17(16)20/h5-6,8-9H,4,7,10-15H2,1-3H3,(H,22,26)(H2,21,23,24)
InChIKeyIOQHXDIJDBECKE-UHFFFAOYSA-N
XLogP1.59
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111650539
2-chloro-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111652197
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652526
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651024
2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111882398
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652560
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111651065
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651128
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652910
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651561
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651124
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111652399

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide (CID 111652902) is 2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CCN(C)CCCOC)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is IOQHXDIJDBECKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN5O2/c1-4-21-19(24-12-14-25(2)13-7-15-27-3)23-11-10-22-18(26)16-8-5-6-9-17(16)20/h5-6,8-9H,4,7,10-15H2,1-3H3,(H,22,26)(H2,21,23,24).
What are the key properties of 2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 397.95 g/mol, XLogP of 1.59, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111652902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).