1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen

C12H23N3O3 — CID 171841464

IUPAC1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen
SMILESCNC(=O)C1CN(C(C)=O)CCN(C2OC2C)C1.[H][H]
InChIInChI=1S/C12H21N3O3.H2/c1-8-12(18-8)15-5-4-14(9(2)16)6-10(7-15)11(17)13-3;/h8,10,12H,4-7H2,1-3H3,(H,13,17);1H
InChIKeyOGRXOKHQVRJCRM-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.50
Rot. Bonds2

About 1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen

1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen (PubChem CID 171841464) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen
PubChem CID171841464
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen
SMILESCNC(=O)C1CN(C(C)=O)CCN(C2OC2C)C1.[H][H]
InChIInChI=1S/C12H21N3O3.H2/c1-8-12(18-8)15-5-4-14(9(2)16)6-10(7-15)11(17)13-3;/h8,10,12H,4-7H2,1-3H3,(H,13,17);1H
InChIKeyOGRXOKHQVRJCRM-UHFFFAOYSA-N
XLogP-0.50
TPSA65.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-(2-Methoxyethyl)-1,4-diazepan-5-one
CID 53409879
1-(Oxiran-2-ylmethyl)-1,4-diazepan-5-one
CID 87680166
N-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethyl]-2-methylpropanamide
CID 140937049
ethyl N-[(1-methyl-5-oxo-1,4-diazepan-6-yl)methyl]carbamate
CID 155072035
3-(Ethylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55121484
2-Methylpropyl 5-oxo-1,4-diazepane-1-carboxylate
CID 60709240
3-(Tert-butylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60954309
1-[4-(2-Methoxyethyl)-1,4-diazepan-1-yl]-3-(methylamino)propan-1-one
CID 61711740
3-Amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 62668911
3-(Ethylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 62854002
3-(Ethylamino)-2-methyl-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62973453
3-Amino-2-methyl-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62987305

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen?
The IUPAC name of 1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen (CID 171841464) is 1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen?
The canonical SMILES for 1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen is CNC(=O)C1CN(C(C)=O)CCN(C2OC2C)C1.[H][H].
What is the InChIKey of 1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen?
The InChIKey is OGRXOKHQVRJCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3.H2/c1-8-12(18-8)15-5-4-14(9(2)16)6-10(7-15)11(17)13-3;/h8,10,12H,4-7H2,1-3H3,(H,13,17);1H.
What are the key properties of 1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen?
1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen has a molecular weight of 257.33 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 171841464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).