ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate

C22H33N3O4 — CID 42472873

IUPACethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@H]2CCC(=O)N(Cc3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C22H33N3O4/c1-3-29-22(27)24-13-10-19(11-14-24)23-18-6-9-21(26)25(15-12-18)16-17-4-7-20(28-2)8-5-17/h4-5,7-8,18-19,23H,3,6,9-16H2,1-2H3/t18-/m0/s1
InChIKeyGJUUNMPOHGVBHL-SFHVURJKSA-N
MW403.52 g/mol
LogP2.79
Rot. Bonds6

About ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate (PubChem CID 42472873) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate
PubChem CID42472873
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nameethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@H]2CCC(=O)N(Cc3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C22H33N3O4/c1-3-29-22(27)24-13-10-19(11-14-24)23-18-6-9-21(26)25(15-12-18)16-17-4-7-20(28-2)8-5-17/h4-5,7-8,18-19,23H,3,6,9-16H2,1-2H3/t18-/m0/s1
InChIKeyGJUUNMPOHGVBHL-SFHVURJKSA-N
XLogP2.79
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 2846531
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CID 46260353
N-ethyl-7-[(4-methoxyphenyl)methyl]-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 74505894
ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
CID 118738613
ethyl 4-[2-[(4-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate
CID 25010865
1-[(4-methoxyphenyl)methyl]-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119564011
ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate
CID 42394382
ethyl 4-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329313
ethyl 4-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329394
ethyl 4-[4-(methoxymethyl)anilino]piperidine-1-carboxylate
CID 119050059
ethyl 4-[[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014186
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112860217

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate (CID 42472873) is ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N[C@H]2CCC(=O)N(Cc3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is GJUUNMPOHGVBHL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-3-29-22(27)24-13-10-19(11-14-24)23-18-6-9-21(26)25(15-12-18)16-17-4-7-20(28-2)8-5-17/h4-5,7-8,18-19,23H,3,6,9-16H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 42472873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).