ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate

C18H25N3O5 — CID 110809030

IUPACethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(OC)c(NC(C)=O)c2)CC1
InChIInChI=1S/C18H25N3O5/c1-4-26-18(24)21-9-5-8-20(10-11-21)17(23)14-6-7-16(25-3)15(12-14)19-13(2)22/h6-7,12H,4-5,8-11H2,1-3H3,(H,19,22)
InChIKeyORHKCNQXKKYWDX-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.96
Rot. Bonds4

About ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate

ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110809030) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110809030
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nameethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(OC)c(NC(C)=O)c2)CC1
InChIInChI=1S/C18H25N3O5/c1-4-26-18(24)21-9-5-8-20(10-11-21)17(23)14-6-7-16(25-3)15(12-14)19-13(2)22/h6-7,12H,4-5,8-11H2,1-3H3,(H,19,22)
InChIKeyORHKCNQXKKYWDX-UHFFFAOYSA-N
XLogP1.96
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 95178992
ethyl 4-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 118792659
N-[2-methoxy-5-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110800272
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 95178995
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]azocane-1-carboxamide
CID 71935966
ethyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 8777810
4-amino-N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]butanamide;hydrochloride
CID 119307355
2-(4-aminophenyl)-N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 119755653
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
4,4,4-trifluoro-N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 71926356
N-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]propanamide
CID 50875914
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate (CID 110809030) is ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2ccc(OC)c(NC(C)=O)c2)CC1.
What is the InChIKey of ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is ORHKCNQXKKYWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-4-26-18(24)21-9-5-8-20(10-11-21)17(23)14-6-7-16(25-3)15(12-14)19-13(2)22/h6-7,12H,4-5,8-11H2,1-3H3,(H,19,22).
What are the key properties of ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-acetamido-4-methoxybenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110809030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).