N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide

C20H32N6O3 — CID 110971449

IUPACN-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCN1CCOCC1
InChIInChI=1S/C20H32N6O3/c1-2-22-20(23-8-3-9-26-10-12-29-13-11-26)25-14-16-4-6-17(7-5-16)19(28)24-15-18(21)27/h4-7H,2-3,8-15H2,1H3,(H2,21,27)(H,24,28)(H2,22,23,25)
InChIKeyLWSQHFJLZLZIPG-UHFFFAOYSA-N
MW404.52 g/mol
LogP-0.32
Rot. Bonds10

About N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide (PubChem CID 110971449) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide
PubChem CID110971449
Molecular FormulaC20H32N6O3
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCN1CCOCC1
InChIInChI=1S/C20H32N6O3/c1-2-22-20(23-8-3-9-26-10-12-29-13-11-26)25-14-16-4-6-17(7-5-16)19(28)24-15-18(21)27/h4-7H,2-3,8-15H2,1H3,(H2,21,27)(H,24,28)(H2,22,23,25)
InChIKeyLWSQHFJLZLZIPG-UHFFFAOYSA-N
XLogP-0.32
TPSA121.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070801
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110971800
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971593
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942877
methyl 4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162388
N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111187330
N-(2-amino-2-oxoethyl)-4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111944699

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide (CID 110971449) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCN1CCOCC1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide?
The InChIKey is LWSQHFJLZLZIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O3/c1-2-22-20(23-8-3-9-26-10-12-29-13-11-26)25-14-16-4-6-17(7-5-16)19(28)24-15-18(21)27/h4-7H,2-3,8-15H2,1H3,(H2,21,27)(H,24,28)(H2,22,23,25).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide has a molecular weight of 404.52 g/mol, XLogP of -0.32, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 110971449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).