methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate

C21H27N3O3 — CID 18918309

IUPACmethyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
SMILESCOC(=O)CC(N)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-26-21(25)14-20(22)17-2-4-19(5-3-17)27-15-16-8-12-24(13-9-16)18-6-10-23-11-7-18/h2-7,10-11,16,20H,8-9,12-15,22H2,1H3
InChIKeyBFCCKIPERHMBSB-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.94
Rot. Bonds7

About methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate

methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate (PubChem CID 18918309) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
PubChem CID18918309
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namemethyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
SMILESCOC(=O)CC(N)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-26-21(25)14-20(22)17-2-4-19(5-3-17)27-15-16-8-12-24(13-9-16)18-6-10-23-11-7-18/h2-7,10-11,16,20H,8-9,12-15,22H2,1H3
InChIKeyBFCCKIPERHMBSB-UHFFFAOYSA-N
XLogP2.94
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl 2-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate;dihydrochloride
CID 18918539
methyl 3-[(4-methylphenyl)sulfonylamino]-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate
CID 18918271
3-(butylsulfonylamino)-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoic acid
CID 18918485
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl 3-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]pent-4-enoate
CID 18918477
[(3S)-1-phenylpyrrolidin-3-yl]methyl (3S)-3-pyridin-4-ylbutanoate
CID 97019431
3-ethoxy-3-[4-[(1-phenylpiperidin-4-yl)methoxy]phenyl]propanoic acid
CID 67058139
methyl 2-amino-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]butanoate
CID 18918214
N'-propan-2-yl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 121107650
4-[[4-[(4-propan-2-ylphenoxy)methyl]piperidin-1-yl]methyl]pyridine
CID 59734548
methyl (3S)-3-[4-[[4-(diazirin-1-yl)cyclohexyl]methoxy]phenyl]-3-ethoxypropanoate
CID 163796448
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate (CID 18918309) is methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate is COC(=O)CC(N)c1ccc(OCC2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate?
The InChIKey is BFCCKIPERHMBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-26-21(25)14-20(22)17-2-4-19(5-3-17)27-15-16-8-12-24(13-9-16)18-6-10-23-11-7-18/h2-7,10-11,16,20H,8-9,12-15,22H2,1H3.
What are the key properties of methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate?
methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate has a molecular weight of 369.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-[4-[(1-pyridin-4-ylpiperidin-4-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 18918309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).