ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate

C24H38N4O3 — CID 29214380

IUPACethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CCCN(C3CCN(c4ccc(OC)cc4)CC3)C2)CC1
InChIInChI=1S/C24H38N4O3/c1-3-31-24(29)27-17-15-26(16-18-27)22-5-4-12-28(19-22)21-10-13-25(14-11-21)20-6-8-23(30-2)9-7-20/h6-9,21-22H,3-5,10-19H2,1-2H3/t22-/m1/s1
InChIKeyHNJJXONBVHGMOF-JOCHJYFZSA-N
MW430.59 g/mol
LogP2.90
Rot. Bonds5

About ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 29214380) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID29214380
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Nameethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CCCN(C3CCN(c4ccc(OC)cc4)CC3)C2)CC1
InChIInChI=1S/C24H38N4O3/c1-3-31-24(29)27-17-15-26(16-18-27)22-5-4-12-28(19-22)21-10-13-25(14-11-21)20-6-8-23(30-2)9-7-20/h6-9,21-22H,3-5,10-19H2,1-2H3/t22-/m1/s1
InChIKeyHNJJXONBVHGMOF-JOCHJYFZSA-N
XLogP2.90
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 45246994
2-hydroxy-1-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 95714702
ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873778
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42455315
ethyl 4-[3-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]piperidin-1-yl]piperidine-1-carboxylate
CID 45252331
2-(azepan-1-yl)-1-[(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42518071
ethyl 4-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45185738
ethyl 4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260416
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-(2-methoxyethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidine-4-carboxylate
CID 42518725

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate (CID 29214380) is ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H]2CCCN(C3CCN(c4ccc(OC)cc4)CC3)C2)CC1.
What is the InChIKey of ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is HNJJXONBVHGMOF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-3-31-24(29)27-17-15-26(16-18-27)22-5-4-12-28(19-22)21-10-13-25(14-11-21)20-6-8-23(30-2)9-7-20/h6-9,21-22H,3-5,10-19H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 29214380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).