3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide

C19H29Cl2N5O2 — CID 111020933

IUPAC3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H29Cl2N5O2/c1-3-22-19(25-13-14(2)26-8-10-28-11-9-26)24-7-6-23-18(27)15-4-5-16(20)17(21)12-15/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyTWJKEUJKJFUWNL-UHFFFAOYSA-N
MW430.38 g/mol
LogP2.00
Rot. Bonds8

About 3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide

3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111020933) has the molecular formula C19H29Cl2N5O2 and a molecular weight of 430.38 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111020933
Molecular FormulaC19H29Cl2N5O2
Molecular Weight430.38 g/mol
Exact Mass429.17
IUPAC Name3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H29Cl2N5O2/c1-3-22-19(25-13-14(2)26-8-10-28-11-9-26)24-7-6-23-18(27)15-4-5-16(20)17(21)12-15/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyTWJKEUJKJFUWNL-UHFFFAOYSA-N
XLogP2.00
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 52.00
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-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111021180
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111020931
3,4-dichloro-N-[2-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 110971701
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111021855
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111934875
N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111021298
3,4-dichloro-N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111587469
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021165
3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111953568
1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021927
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111021627

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide (CID 111020933) is 3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CC(C)N1CCOCC1)NCCNC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is TWJKEUJKJFUWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Cl2N5O2/c1-3-22-19(25-13-14(2)26-8-10-28-11-9-26)24-7-6-23-18(27)15-4-5-16(20)17(21)12-15/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,23,27)(H2,22,24,25).
What are the key properties of 3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide?
3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 430.38 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111020933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).