N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide

C17H25N3O4 — CID 122572832

IUPACN-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESCCCOc1c(CNC(=O)N2CCNC(=O)CC2)cccc1OC
InChIInChI=1S/C17H25N3O4/c1-3-11-24-16-13(5-4-6-14(16)23-2)12-19-17(22)20-9-7-15(21)18-8-10-20/h4-6H,3,7-12H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyYMACFOZTYSCZPI-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.52
Rot. Bonds6

About N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide

N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 122572832) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID122572832
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESCCCOc1c(CNC(=O)N2CCNC(=O)CC2)cccc1OC
InChIInChI=1S/C17H25N3O4/c1-3-11-24-16-13(5-4-6-14(16)23-2)12-19-17(22)20-9-7-15(21)18-8-10-20/h4-6H,3,7-12H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyYMACFOZTYSCZPI-UHFFFAOYSA-N
XLogP1.52
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
CID 60707925
N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 124572667
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329
2-cyclopropyl-N-[(3-methoxy-2-propoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 74232869
N-[(2,3-dimethoxyphenyl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 55909350
N-[(3-methoxy-2-propoxyphenyl)methyl]propan-2-amine
CID 43472048
2-[1-[(3-methoxy-2-pentoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848518
N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(ethoxymethyl)pyrrolidine-1-carboxamide
CID 122570060
1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one
CID 110727928
2-methoxy-N-[(3-methoxy-2-propoxyphenyl)methyl]ethanamine
CID 39356672
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]ethanamine
CID 43471950
4-(2-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 39722655

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide (CID 122572832) is N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide is CCCOc1c(CNC(=O)N2CCNC(=O)CC2)cccc1OC.
What is the InChIKey of N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is YMACFOZTYSCZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-3-11-24-16-13(5-4-6-14(16)23-2)12-19-17(22)20-9-7-15(21)18-8-10-20/h4-6H,3,7-12H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide?
N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 122572832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).