[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate

C27H29NO7 — CID 55419475

IUPAC[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1OC
InChIInChI=1S/C27H29NO7/c1-18(26(29)28-16-20-10-12-22(31-2)24(14-20)32-3)35-27(30)21-11-13-23(25(15-21)33-4)34-17-19-8-6-5-7-9-19/h5-15,18H,16-17H2,1-4H3,(H,28,29)
InChIKeyQJNWDBNWKKVVHY-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.15
Rot. Bonds11

About [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 55419475) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
PubChem CID55419475
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1OC
InChIInChI=1S/C27H29NO7/c1-18(26(29)28-16-20-10-12-22(31-2)24(14-20)32-3)35-27(30)21-11-13-23(25(15-21)33-4)34-17-19-8-6-5-7-9-19/h5-15,18H,16-17H2,1-4H3,(H,28,29)
InChIKeyQJNWDBNWKKVVHY-UHFFFAOYSA-N
XLogP4.15
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate with MolForge

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Related Compounds

[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196740
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501487
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196707
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196715
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
2-amino-3-methoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]propanamide;hydrochloride
CID 120983886
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570573
2-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119690822

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate (CID 55419475) is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate is COc1ccc(CNC(=O)C(C)OC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1OC.
What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is QJNWDBNWKKVVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7/c1-18(26(29)28-16-20-10-12-22(31-2)24(14-20)32-3)35-27(30)21-11-13-23(25(15-21)33-4)34-17-19-8-6-5-7-9-19/h5-15,18H,16-17H2,1-4H3,(H,28,29).
What are the key properties of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate?
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 479.53 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 55419475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).