2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide

C23H31ClN4O3 — CID 109493747

IUPAC2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C23H31ClN4O3/c1-4-25-23(27-14-13-26-22(30)19-7-5-6-8-20(19)24)28-15-21(29)17-9-11-18(12-10-17)31-16(2)3/h5-12,16,21,29H,4,13-15H2,1-3H3,(H,26,30)(H2,25,27,28)
InChIKeyFOLCQIWVHNSVOR-UHFFFAOYSA-N
MW446.98 g/mol
LogP3.15
Rot. Bonds10

About 2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 109493747) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID109493747
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC Name2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C23H31ClN4O3/c1-4-25-23(27-14-13-26-22(30)19-7-5-6-8-20(19)24)28-15-21(29)17-9-11-18(12-10-17)31-16(2)3/h5-12,16,21,29H,4,13-15H2,1-3H3,(H,26,30)(H2,25,27,28)
InChIKeyFOLCQIWVHNSVOR-UHFFFAOYSA-N
XLogP3.15
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.15
H-Bond Donors ≤ 54
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

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493605
N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 109493571
N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109493733
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494318
N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 109493408
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 109494067
methyl 6-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 109493588
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109493932
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109493467
2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111704062

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide (CID 109493747) is 2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is FOLCQIWVHNSVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3/c1-4-25-23(27-14-13-26-22(30)19-7-5-6-8-20(19)24)28-15-21(29)17-9-11-18(12-10-17)31-16(2)3/h5-12,16,21,29H,4,13-15H2,1-3H3,(H,26,30)(H2,25,27,28).
What are the key properties of 2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 446.98 g/mol, XLogP of 3.15, 10 rotatable bonds, 4 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-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 109493747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).