N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide

C17H25N3O3 — CID 125443942

IUPACN-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide
SMILESCC[C@@H](C)Oc1cccc(CNC(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C17H25N3O3/c1-3-13(2)23-15-7-4-6-14(10-15)11-19-17(22)20-9-5-8-18-16(21)12-20/h4,6-7,10,13H,3,5,8-9,11-12H2,1-2H3,(H,18,21)(H,19,22)/t13-/m1/s1
InChIKeyOCMWZRLMTQSSKK-CYBMUJFWSA-N
MW319.40 g/mol
LogP1.90
Rot. Bonds5

About N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide

N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 125443942) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID125443942
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC NameN-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide
SMILESCC[C@@H](C)Oc1cccc(CNC(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C17H25N3O3/c1-3-13(2)23-15-7-4-6-14(10-15)11-19-17(22)20-9-5-8-18-16(21)12-20/h4,6-7,10,13H,3,5,8-9,11-12H2,1-2H3,(H,18,21)(H,19,22)/t13-/m1/s1
InChIKeyOCMWZRLMTQSSKK-CYBMUJFWSA-N
XLogP1.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide
CID 122558265
N-[(3-butan-2-yloxyphenyl)methyl]ethanamine
CID 43278347
1-[[3-[(2S)-butan-2-yl]oxyphenyl]methyl]-3-cyclobutylurea
CID 125437513
1-[(3-butan-2-yloxyphenyl)methyl]-3-cyclobutylurea
CID 122559038
N-[(3-butan-2-yloxyphenyl)methyl]butan-2-amine
CID 54849222
N-ethyl-3-oxopiperazine-1-carboxamide
CID 53017572
2-(3-butan-2-yloxyanilino)-1-pyrrolidin-1-ylethanone
CID 62328413
N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
N-[2-(3-ethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112971818
N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-2-[carbamoyl(methyl)amino]acetamide
CID 126442109
N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 124572667

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide (CID 125443942) is N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide is CC[C@@H](C)Oc1cccc(CNC(=O)N2CCCNC(=O)C2)c1.
What is the InChIKey of N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is OCMWZRLMTQSSKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-13(2)23-15-7-4-6-14(10-15)11-19-17(22)20-9-5-8-18-16(21)12-20/h4,6-7,10,13H,3,5,8-9,11-12H2,1-2H3,(H,18,21)(H,19,22)/t13-/m1/s1.
What are the key properties of N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide?
N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 125443942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).