N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide

C23H27N5O3 — CID 111603891

IUPACN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1oc2ccccc2c1C
InChIInChI=1S/C23H27N5O3/c1-3-25-23(28-13-20-15(2)18-6-4-5-7-19(18)31-20)27-12-16-8-10-17(11-9-16)22(30)26-14-21(24)29/h4-11H,3,12-14H2,1-2H3,(H2,24,29)(H,26,30)(H2,25,27,28)
InChIKeyAOUCFUHTUCOTQD-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.21
Rot. Bonds8

About N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide (PubChem CID 111603891) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
PubChem CID111603891
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1oc2ccccc2c1C
InChIInChI=1S/C23H27N5O3/c1-3-25-23(28-13-20-15(2)18-6-4-5-7-19(18)31-20)27-12-16-8-10-17(11-9-16)22(30)26-14-21(24)29/h4-11H,3,12-14H2,1-2H3,(H2,24,29)(H,26,30)(H2,25,27,28)
InChIKeyAOUCFUHTUCOTQD-UHFFFAOYSA-N
XLogP2.21
TPSA121.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.21
H-Bond Donors ≤ 54
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

N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111603211
N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111603210
1-ethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111603754
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111135458
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111264797
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182990
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111898456
N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111603371
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111182989
2-[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111603099
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995225
4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111602497

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide (CID 111603891) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCc1oc2ccccc2c1C.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide?
The InChIKey is AOUCFUHTUCOTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-3-25-23(28-13-20-15(2)18-6-4-5-7-19(18)31-20)27-12-16-8-10-17(11-9-16)22(30)26-14-21(24)29/h4-11H,3,12-14H2,1-2H3,(H2,24,29)(H,26,30)(H2,25,27,28).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide has a molecular weight of 421.50 g/mol, XLogP of 2.21, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111603891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).