4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide

C15H25N3O3 — CID 124889170

IUPAC4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide
SMILESC#C[C@H](NC(=O)N1CCCN(CCOC)C(=O)C1)C(C)C
InChIInChI=1S/C15H25N3O3/c1-5-13(12(2)3)16-15(20)18-8-6-7-17(9-10-21-4)14(19)11-18/h1,12-13H,6-11H2,2-4H3,(H,16,20)/t13-/m0/s1
InChIKeyQWVGHSKPQHMALC-ZDUSSCGKSA-N
MW295.38 g/mol
LogP0.53
Rot. Bonds5

About 4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide

4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 124889170) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID124889170
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide
SMILESC#C[C@H](NC(=O)N1CCCN(CCOC)C(=O)C1)C(C)C
InChIInChI=1S/C15H25N3O3/c1-5-13(12(2)3)16-15(20)18-8-6-7-17(9-10-21-4)14(19)11-18/h1,12-13H,6-11H2,2-4H3,(H,16,20)/t13-/m0/s1
InChIKeyQWVGHSKPQHMALC-ZDUSSCGKSA-N
XLogP0.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024221
4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]-5-phenylpentanoic acid
CID 122028017
N-[(2R,3R)-3-morpholin-4-ylbutan-2-yl]-3-oxo-4-propyl-1,4-diazepane-1-carboxamide
CID 124622042
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 119044397
1,10-bis(2-methoxyethyl)-4,7,13,16-tetrakis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 132838608
1-(2-methoxyethyl)-2-oxo-N-propan-2-yl-1,9-diazaspiro[4.6]undecane-9-carboxamide
CID 118738797
4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one
CID 146115446
(2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 102891279
1-(2-methoxyethyl)-4-[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]-1,4-diazepan-2-one
CID 86806354
4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one
CID 166219065
(2S)-2-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 92919690
N-amino-N'-(2-methoxyethyl)-4-methyl-3-oxo-1,4-diazepane-1-carboximidamide
CID 102888038

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide (CID 124889170) is 4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide is C#C[C@H](NC(=O)N1CCCN(CCOC)C(=O)C1)C(C)C.
What is the InChIKey of 4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is QWVGHSKPQHMALC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-13(12(2)3)16-15(20)18-8-6-7-17(9-10-21-4)14(19)11-18/h1,12-13H,6-11H2,2-4H3,(H,16,20)/t13-/m0/s1.
What are the key properties of 4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide?
4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 295.38 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-N-[(3R)-4-methylpent-1-yn-3-yl]-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124889170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).