2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide

C21H25ClN4O2 — CID 111948831

IUPAC2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C21H25ClN4O2/c1-2-23-21(26-14-16-13-15-7-3-6-10-19(15)28-16)25-12-11-24-20(27)17-8-4-5-9-18(17)22/h3-10,16H,2,11-14H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyMPMNCYSNKYRSAZ-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.63
Rot. Bonds7

About 2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111948831) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111948831
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C21H25ClN4O2/c1-2-23-21(26-14-16-13-15-7-3-6-10-19(15)28-16)25-12-11-24-20(27)17-8-4-5-9-18(17)22/h3-10,16H,2,11-14H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyMPMNCYSNKYRSAZ-UHFFFAOYSA-N
XLogP2.63
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.63
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

N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111949107
N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111949307
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111950515
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895315
tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886479
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate
CID 111949369
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111950221
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111949308
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246599
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111949200
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111950561
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethylguanidine
CID 111949265

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide (CID 111948831) is 2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CC1Cc2ccccc2O1)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is MPMNCYSNKYRSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-2-23-21(26-14-16-13-15-7-3-6-10-19(15)28-16)25-12-11-24-20(27)17-8-4-5-9-18(17)22/h3-10,16H,2,11-14H2,1H3,(H,24,27)(H2,23,25,26).
What are the key properties of 2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 400.91 g/mol, XLogP of 2.63, 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'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111948831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).