N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide

C10H21N5O2 — CID 102888038

IUPACN-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide
SMILESCOCC/N=C(\NN)N1CCCN(C)C(=O)C1
InChIInChI=1S/C10H21N5O2/c1-14-5-3-6-15(8-9(14)16)10(13-11)12-4-7-17-2/h3-8,11H2,1-2H3,(H,12,13)
InChIKeyVTHUJBVGUIDFMV-UHFFFAOYSA-N
MW243.31 g/mol
LogP-1.38
Rot. Bonds3

About N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide

N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide (PubChem CID 102888038) has the molecular formula C10H21N5O2 and a molecular weight of 243.31 g/mol. Its IUPAC name is N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide
PubChem CID102888038
Molecular FormulaC10H21N5O2
Molecular Weight243.31 g/mol
Exact Mass243.17
IUPAC NameN-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide
SMILESCOCC/N=C(\NN)N1CCCN(C)C(=O)C1
InChIInChI=1S/C10H21N5O2/c1-14-5-3-6-15(8-9(14)16)10(13-11)12-4-7-17-2/h3-8,11H2,1-2H3,(H,12,13)
InChIKeyVTHUJBVGUIDFMV-UHFFFAOYSA-N
XLogP-1.38
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-amino-N'-butyl-4-methyl-3-oxopiperazine-1-carboximidamide
CID 104886722
N-amino-3-(dimethylamino)-N'-(2-methoxyethyl)piperidine-1-carboximidamide
CID 104887299
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
CID 102892971
N-amino-N'-(2-methoxyethyl)-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 104887804
N-amino-3-ethyl-N'-(2-methoxyethyl)pyrrolidine-1-carboximidamide
CID 104888422
N-amino-N'-(3-methoxypropyl)-2,2-dimethylpyrrolidine-1-carboximidamide
CID 104885913
1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one
CID 102847813
1-methyl-4-(pyrrolidine-1-carbonyl)-1,4-diazepan-2-one
CID 102847763
N-amino-3-oxo-N'-propylpiperazine-1-carboximidamide
CID 104883370
4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888829
N-amino-N'-(3-methoxypropyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 104887576
(2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid
CID 102891177

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide?
The IUPAC name of N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide (CID 102888038) is N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide.
What is the SMILES notation for N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide?
The canonical SMILES for N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide is COCC/N=C(\NN)N1CCCN(C)C(=O)C1.
What is the InChIKey of N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide?
The InChIKey is VTHUJBVGUIDFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N5O2/c1-14-5-3-6-15(8-9(14)16)10(13-11)12-4-7-17-2/h3-8,11H2,1-2H3,(H,12,13).
What are the key properties of N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide?
N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide has a molecular weight of 243.31 g/mol, XLogP of -1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide is sourced from PubChem (CID 102888038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).