(4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide

C23H31NO6 — CID 11122591

IUPAC(4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide
SMILESCOc1ccc(COC[C@@H](O)CCC(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H31NO6/c1-27-20-8-4-18(5-9-20)15-30-16-19(25)7-11-23(26)24-13-12-17-6-10-21(28-2)22(14-17)29-3/h4-6,8-10,14,19,25H,7,11-13,15-16H2,1-3H3,(H,24,26)/t19-/m0/s1
InChIKeyNGZQLKDNNHEKCT-IBGZPJMESA-N
MW417.50 g/mol
LogP2.73
Rot. Bonds13

About (4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide

(4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide (PubChem CID 11122591) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is (4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide.

Molecular Properties

Compound Name(4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide
PubChem CID11122591
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name(4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide
SMILESCOc1ccc(COC[C@@H](O)CCC(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H31NO6/c1-27-20-8-4-18(5-9-20)15-30-16-19(25)7-11-23(26)24-13-12-17-6-10-21(28-2)22(14-17)29-3/h4-6,8-10,14,19,25H,7,11-13,15-16H2,1-3H3,(H,24,26)/t19-/m0/s1
InChIKeyNGZQLKDNNHEKCT-IBGZPJMESA-N
XLogP2.73
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
CID 33155420
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556389
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 102585862
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
2-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 52527020
2-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 51135359
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-methoxyphenyl)furan-2-yl]propanamide
CID 27286046
N-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-2,5-dimethoxybenzamide
CID 51126519
4-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 110410210

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide?
The IUPAC name of (4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide (CID 11122591) is (4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide.
What is the SMILES notation for (4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide?
The canonical SMILES for (4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide is COc1ccc(COC[C@@H](O)CCC(=O)NCCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide?
The InChIKey is NGZQLKDNNHEKCT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31NO6/c1-27-20-8-4-18(5-9-20)15-30-16-19(25)7-11-23(26)24-13-12-17-6-10-21(28-2)22(14-17)29-3/h4-6,8-10,14,19,25H,7,11-13,15-16H2,1-3H3,(H,24,26)/t19-/m0/s1.
What are the key properties of (4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide?
(4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide has a molecular weight of 417.50 g/mol, XLogP of 2.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanamide is sourced from PubChem (CID 11122591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).