2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide

C21H28FN5O2 — CID 111007685

IUPAC2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C21H28FN5O2/c1-2-23-21(25-15-20(28)26-17-9-7-16(22)8-10-17)24-14-18(19-6-5-13-29-19)27-11-3-4-12-27/h5-10,13,18H,2-4,11-12,14-15H2,1H3,(H,26,28)(H2,23,24,25)
InChIKeyBJSPBLVVWQONSI-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.75
Rot. Bonds8

About 2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide

2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111007685) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111007685
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C21H28FN5O2/c1-2-23-21(25-15-20(28)26-17-9-7-16(22)8-10-17)24-14-18(19-6-5-13-29-19)27-11-3-4-12-27/h5-10,13,18H,2-4,11-12,14-15H2,1H3,(H,26,28)(H2,23,24,25)
InChIKeyBJSPBLVVWQONSI-UHFFFAOYSA-N
XLogP2.75
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111007684
2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 111007867
2-[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N-propylacetamide
CID 111304741
2-[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111303700
N-benzyl-2-[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide
CID 111304523
2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111007768
2-[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305090
methyl N-[4-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]phenyl]carbamate
CID 111305067
3-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2,2-dimethylpropanamide
CID 111008887
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111006911
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257443

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide (CID 111007685) is 2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is BJSPBLVVWQONSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-2-23-21(25-15-20(28)26-17-9-7-16(22)8-10-17)24-14-18(19-6-5-13-29-19)27-11-3-4-12-27/h5-10,13,18H,2-4,11-12,14-15H2,1H3,(H,26,28)(H2,23,24,25).
What are the key properties of 2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide?
2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 401.49 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111007685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).