ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate

C20H29BrN4O3 — CID 171665879

IUPACethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C2CCN(C(=O)c3cc(Br)ccc3N)CC2)CC1
InChIInChI=1S/C20H29BrN4O3/c1-2-28-20(27)25-9-3-8-23(12-13-25)16-6-10-24(11-7-16)19(26)17-14-15(21)4-5-18(17)22/h4-5,14,16H,2-3,6-13,22H2,1H3
InChIKeyGYQADYNJUOHYHJ-UHFFFAOYSA-N
MW453.38 g/mol
LogP2.80
Rot. Bonds3

About ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate

ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate (PubChem CID 171665879) has the molecular formula C20H29BrN4O3 and a molecular weight of 453.38 g/mol. Its IUPAC name is ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate
PubChem CID171665879
Molecular FormulaC20H29BrN4O3
Molecular Weight453.38 g/mol
Exact Mass452.14
IUPAC Nameethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C2CCN(C(=O)c3cc(Br)ccc3N)CC2)CC1
InChIInChI=1S/C20H29BrN4O3/c1-2-28-20(27)25-9-3-8-23(12-13-25)16-6-10-24(11-7-16)19(26)17-14-15(21)4-5-18(17)22/h4-5,14,16H,2-3,6-13,22H2,1H3
InChIKeyGYQADYNJUOHYHJ-UHFFFAOYSA-N
XLogP2.80
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate
CID 62075004
ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074667
(2-amino-5-fluorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61042349
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
N-[[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]methyl]acetamide
CID 102736730
1-(2-amino-5-bromobenzoyl)piperidine-4-carboxylic acid
CID 110451174
(5-bromo-2-chlorophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 54912287
ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809062
(4-cyclopentylpiperazin-1-yl)-(2,4-dibromophenyl)methanone
CID 103882393
ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808960
ethyl 1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxylate
CID 28826033
(5-bromo-2-chlorophenyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616463

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate (CID 171665879) is ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C2CCN(C(=O)c3cc(Br)ccc3N)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is GYQADYNJUOHYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O3/c1-2-28-20(27)25-9-3-8-23(12-13-25)16-6-10-24(11-7-16)19(26)17-14-15(21)4-5-18(17)22/h4-5,14,16H,2-3,6-13,22H2,1H3.
What are the key properties of ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate?
ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 453.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171665879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).