[(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium

C21H33N8O3+ — CID 143641847

IUPAC[(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium
SMILES[H]/N=C([C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C)\[N+](C)=N/N
InChIInChI=1S/C21H32N8O3/c1-21(2,3)17(18(22)26(4)25-23)24-19(30)29-16-8-6-5-7-15(16)28(20(29)31)10-9-27-11-13-32-14-12-27/h5-8,17,22-23H,9-14H2,1-4H3,(H,24,30)/p+1/b22-18-/t17-/m1/s1
InChIKeyDTXUYGLQLAKZIH-RTAFMGCNSA-O
MW445.55 g/mol
LogP1.05
Rot. Bonds5

About [(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium

[(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium (PubChem CID 143641847) has the molecular formula C21H33N8O3+ and a molecular weight of 445.55 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium
PubChem CID143641847
Molecular FormulaC21H33N8O3+
Molecular Weight445.55 g/mol
Exact Mass445.27
IUPAC Name[(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium
SMILES[H]/N=C([C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C)\[N+](C)=N/N
InChIInChI=1S/C21H32N8O3/c1-21(2,3)17(18(22)26(4)25-23)24-19(30)29-16-8-6-5-7-15(16)28(20(29)31)10-9-27-11-13-32-14-12-27/h5-8,17,22-23H,9-14H2,1-4H3,(H,24,30)/p+1/b22-18-/t17-/m1/s1
InChIKeyDTXUYGLQLAKZIH-RTAFMGCNSA-O
XLogP1.05
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-methyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]pentanoic acid
CID 68918767
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride
CID 11553970
3-(2-morpholin-4-ylethyl)-2-oxo-N-(2,4,4-trimethylpentan-2-yl)benzimidazole-1-carboxamide
CID 66785202
N-[(3S)-1-hydroxyhexan-3-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
CID 69023962
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide
CID 57435971
N-(4-methylcyclohexyl)-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
CID 66784008
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide
CID 57435972
ethane;1-methyl-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
CID 143665895
N-(1-adamantylmethyl)-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
CID 66783944
N-(2,3-dihydro-1H-inden-1-yl)-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
CID 66783995
1-[6-(methylamino)hexyl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
CID 21273406
1-(2-chloroethyl)-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
CID 18630863

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium?
The IUPAC name of [(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium (CID 143641847) is [(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium.
What is the SMILES notation for [(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium?
The canonical SMILES for [(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium is [H]/N=C([C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C)\[N+](C)=N/N.
What is the InChIKey of [(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium?
The InChIKey is DTXUYGLQLAKZIH-RTAFMGCNSA-O. The full InChI is InChI=1S/C21H32N8O3/c1-21(2,3)17(18(22)26(4)25-23)24-19(30)29-16-8-6-5-7-15(16)28(20(29)31)10-9-27-11-13-32-14-12-27/h5-8,17,22-23H,9-14H2,1-4H3,(H,24,30)/p+1/b22-18-/t17-/m1/s1.
What are the key properties of [(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium?
[(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium has a molecular weight of 445.55 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium is sourced from PubChem (CID 143641847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).