ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

C22H27ClN4O3 — CID 56526176

IUPACethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(CCC(=O)Nc3cccc(Cl)c3)CC2)nc1
InChIInChI=1S/C22H27ClN4O3/c1-2-30-22(29)17-7-8-20(24-16-17)27-11-4-10-26(13-14-27)12-9-21(28)25-19-6-3-5-18(23)15-19/h3,5-8,15-16H,2,4,9-14H2,1H3,(H,25,28)
InChIKeyLJTOQWKXRYHEQQ-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.45
Rot. Bonds7

About ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 56526176) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
PubChem CID56526176
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Nameethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCN(CCC(=O)Nc3cccc(Cl)c3)CC2)nc1
InChIInChI=1S/C22H27ClN4O3/c1-2-30-22(29)17-7-8-20(24-16-17)27-11-4-10-26(13-14-27)12-9-21(28)25-19-6-3-5-18(23)15-19/h3,5-8,15-16H,2,4,9-14H2,1H3,(H,25,28)
InChIKeyLJTOQWKXRYHEQQ-UHFFFAOYSA-N
XLogP3.45
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33378820
ethyl 6-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526090
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide
CID 60500646
N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
CID 109030572
ethyl 6-[4-(2-chloro-4-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133360399
6-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 109155130
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857
N-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661841
ethyl 6-[4-(3-phenoxypropyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55579197

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 56526176) is ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(CCC(=O)Nc3cccc(Cl)c3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
The InChIKey is LJTOQWKXRYHEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-2-30-22(29)17-7-8-20(24-16-17)27-11-4-10-26(13-14-27)12-9-21(28)25-19-6-3-5-18(23)15-19/h3,5-8,15-16H,2,4,9-14H2,1H3,(H,25,28).
What are the key properties of ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 430.94 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 56526176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).