(2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal

C27H39NO5 — CID 54211812

IUPAC(2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal
SMILESCOc1cc(CCN(C)CCC[C@@H](C=O)c2cc(OC)cc(OC)c2C(C)C)cc(OC)c1
InChIInChI=1S/C27H39NO5/c1-19(2)27-25(16-24(32-6)17-26(27)33-7)21(18-29)9-8-11-28(3)12-10-20-13-22(30-4)15-23(14-20)31-5/h13-19,21H,8-12H2,1-7H3/t21-/m0/s1
InChIKeyPWLMXMUNSMMCQN-NRFANRHFSA-N
MW457.61 g/mol
LogP5.08
Rot. Bonds14

About (2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal

(2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal (PubChem CID 54211812) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is (2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal.

Molecular Properties

Compound Name(2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal
PubChem CID54211812
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name(2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal
SMILESCOc1cc(CCN(C)CCC[C@@H](C=O)c2cc(OC)cc(OC)c2C(C)C)cc(OC)c1
InChIInChI=1S/C27H39NO5/c1-19(2)27-25(16-24(32-6)17-26(27)33-7)21(18-29)9-8-11-28(3)12-10-20-13-22(30-4)15-23(14-20)31-5/h13-19,21H,8-12H2,1-7H3/t21-/m0/s1
InChIKeyPWLMXMUNSMMCQN-NRFANRHFSA-N
XLogP5.08
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3,5-dimethoxyphenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 15045276
2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde
CID 173401723
5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
CID 22158460
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]-2-propan-2-ylbenzene
CID 10358281
N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine
CID 115263486
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)ethanamine
CID 116914648
2-(2,5-dimethoxyphenyl)propanal
CID 596766
2-(3,5-dimethoxyphenyl)-5-[methyl-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-propan-2-ylpentanal
CID 57220282
N-methyl-3-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 146255660
1-N-(2,4-dimethoxy-6-methylphenyl)-1-N-methylpentane-1,4-diamine
CID 115203758

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal?
The IUPAC name of (2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal (CID 54211812) is (2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal.
What is the SMILES notation for (2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal?
The canonical SMILES for (2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal is COc1cc(CCN(C)CCC[C@@H](C=O)c2cc(OC)cc(OC)c2C(C)C)cc(OC)c1.
What is the InChIKey of (2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal?
The InChIKey is PWLMXMUNSMMCQN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H39NO5/c1-19(2)27-25(16-24(32-6)17-26(27)33-7)21(18-29)9-8-11-28(3)12-10-20-13-22(30-4)15-23(14-20)31-5/h13-19,21H,8-12H2,1-7H3/t21-/m0/s1.
What are the key properties of (2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal?
(2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal has a molecular weight of 457.61 g/mol, XLogP of 5.08, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxy-2-propan-2-ylphenyl)pentanal is sourced from PubChem (CID 54211812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).