4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide

C29H31N3O4 — CID 70163937

IUPAC4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide
SMILESCN(C)C(=O)c1ccc2c(Oc3ccc(CCNC[C@H](O)COc4ccccc4)cc3)ccnc2c1
InChIInChI=1S/C29H31N3O4/c1-32(2)29(34)22-10-13-26-27(18-22)31-17-15-28(26)36-25-11-8-21(9-12-25)14-16-30-19-23(33)20-35-24-6-4-3-5-7-24/h3-13,15,17-18,23,30,33H,14,16,19-20H2,1-2H3/t23-/m0/s1
InChIKeyCPEPUVZABZSJKA-QHCPKHFHSA-N
MW485.58 g/mol
LogP4.30
Rot. Bonds11

About 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide

4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide (PubChem CID 70163937) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide
PubChem CID70163937
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide
SMILESCN(C)C(=O)c1ccc2c(Oc3ccc(CCNC[C@H](O)COc4ccccc4)cc3)ccnc2c1
InChIInChI=1S/C29H31N3O4/c1-32(2)29(34)22-10-13-26-27(18-22)31-17-15-28(26)36-25-11-8-21(9-12-25)14-16-30-19-23(33)20-35-24-6-4-3-5-7-24/h3-13,15,17-18,23,30,33H,14,16,19-20H2,1-2H3/t23-/m0/s1
InChIKeyCPEPUVZABZSJKA-QHCPKHFHSA-N
XLogP4.30
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide with MolForge

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Related Compounds

4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-propylquinoline-7-carboxamide
CID 70164525
N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide
CID 70164182
4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid
CID 70163177
4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N-(2,2,2-trifluoroethyl)quinoline-8-carboxamide
CID 70163628
sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate
CID 70164492
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride
CID 70163766
4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-(2-methoxyethyl)quinoline-7-carboxamide
CID 70166280
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
4-[4-[(2S)-2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-hydroxypropyl]phenoxy]-N-ethylsulfonylquinoline-7-carboxamide
CID 70164998

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide?
The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide (CID 70163937) is 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide.
What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide?
The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide is CN(C)C(=O)c1ccc2c(Oc3ccc(CCNC[C@H](O)COc4ccccc4)cc3)ccnc2c1.
What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide?
The InChIKey is CPEPUVZABZSJKA-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-32(2)29(34)22-10-13-26-27(18-22)31-17-15-28(26)36-25-11-8-21(9-12-25)14-16-30-19-23(33)20-35-24-6-4-3-5-7-24/h3-13,15,17-18,23,30,33H,14,16,19-20H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide?
4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]-N,N-dimethylquinoline-7-carboxamide is sourced from PubChem (CID 70163937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).