3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol

C29H37N3O2 — CID 146308929

IUPAC3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol
SMILESCNCCC(Oc1ccccc1NCCN1CCC(c2cccc(O)c2)CC1)c1ccccc1
InChIInChI=1S/C29H37N3O2/c1-30-17-14-28(24-8-3-2-4-9-24)34-29-13-6-5-12-27(29)31-18-21-32-19-15-23(16-20-32)25-10-7-11-26(33)22-25/h2-13,22-23,28,30-31,33H,14-21H2,1H3
InChIKeyVSRINGMELWEHJT-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.41
Rot. Bonds11

About 3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol

3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol (PubChem CID 146308929) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol
PubChem CID146308929
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol
SMILESCNCCC(Oc1ccccc1NCCN1CCC(c2cccc(O)c2)CC1)c1ccccc1
InChIInChI=1S/C29H37N3O2/c1-30-17-14-28(24-8-3-2-4-9-24)34-29-13-6-5-12-27(29)31-18-21-32-19-15-23(16-20-32)25-10-7-11-26(33)22-25/h2-13,22-23,28,30-31,33H,14-21H2,1H3
InChIKeyVSRINGMELWEHJT-UHFFFAOYSA-N
XLogP5.41
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]piperidin-4-yl]phenol
CID 138560347
3-[2-[1-(2-cyclohexa-1,5-dien-1-ylethyl)piperidin-4-yl]phenoxy]-N-methyl-3-phenylpropan-1-amine
CID 153396724
1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol
CID 20722980
N-[3-[1-(3-phenoxy-3-phenylpropyl)piperidin-4-yl]phenyl]acetamide;toluene
CID 142106880
N-[3-[1-[6-(4-fluorophenoxy)-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048856
N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049169
1,1-dimethyl-3-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]urea
CID 138738122
3-[1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]phenol
CID 140995584
N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89382966
N-methyl-3-[1-[2-(methylamino)ethyl]piperidin-4-yl]aniline
CID 145463368
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol?
The IUPAC name of 3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol (CID 146308929) is 3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol is CNCCC(Oc1ccccc1NCCN1CCC(c2cccc(O)c2)CC1)c1ccccc1.
What is the InChIKey of 3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol?
The InChIKey is VSRINGMELWEHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-30-17-14-28(24-8-3-2-4-9-24)34-29-13-6-5-12-27(29)31-18-21-32-19-15-23(16-20-32)25-10-7-11-26(33)22-25/h2-13,22-23,28,30-31,33H,14-21H2,1H3.
What are the key properties of 3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol?
3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol has a molecular weight of 459.63 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-[3-(methylamino)-1-phenylpropoxy]anilino]ethyl]piperidin-4-yl]phenol is sourced from PubChem (CID 146308929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).