1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide

C17H25N3O3 — CID 110098469

IUPAC1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide
SMILESCCOc1ccccc1CN1CCN(C(C)=O)CC(C(N)=O)C1
InChIInChI=1S/C17H25N3O3/c1-3-23-16-7-5-4-6-14(16)10-19-8-9-20(13(2)21)12-15(11-19)17(18)22/h4-7,15H,3,8-12H2,1-2H3,(H2,18,22)
InChIKeyIFPNGWSKDBHBDJ-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.85
Rot. Bonds5

About 1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide

1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide (PubChem CID 110098469) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide
PubChem CID110098469
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide
SMILESCCOc1ccccc1CN1CCN(C(C)=O)CC(C(N)=O)C1
InChIInChI=1S/C17H25N3O3/c1-3-23-16-7-5-4-6-14(16)10-19-8-9-20(13(2)21)12-15(11-19)17(18)22/h4-7,15H,3,8-12H2,1-2H3,(H2,18,22)
InChIKeyIFPNGWSKDBHBDJ-UHFFFAOYSA-N
XLogP0.85
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[(6R)-4-acetyl-6-carbamoyl-1,4-diazepan-1-yl]methyl]phenoxy]acetic acid
CID 124985735
1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 127245398
1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 103881491
(6R)-1-[(2-ethoxyphenyl)methyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124991058
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110360001
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110360003
(6R)-1-[(2-methoxyphenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125011765
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110426711
(6R)-1-acetyl-4-[(3-chlorophenyl)methyl]-1,4-diazepane-6-carboxamide
CID 125014572
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
1-[2-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]acetyl]piperidine-4-carboxamide
CID 133065946
[1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45165944

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide (CID 110098469) is 1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide is CCOc1ccccc1CN1CCN(C(C)=O)CC(C(N)=O)C1.
What is the InChIKey of 1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide?
The InChIKey is IFPNGWSKDBHBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-23-16-7-5-4-6-14(16)10-19-8-9-20(13(2)21)12-15(11-19)17(18)22/h4-7,15H,3,8-12H2,1-2H3,(H2,18,22).
What are the key properties of 1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide?
1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 110098469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).