N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide

C26H29N3O3 — CID 134710720

IUPACN'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide
SMILESCCc1cccc(NC(=O)CCC(=O)N[C@H]2COC[C@H]2Cc2ccnc3ccccc23)c1
InChIInChI=1S/C26H29N3O3/c1-2-18-6-5-7-21(14-18)28-25(30)10-11-26(31)29-24-17-32-16-20(24)15-19-12-13-27-23-9-4-3-8-22(19)23/h3-9,12-14,20,24H,2,10-11,15-17H2,1H3,(H,28,30)(H,29,31)/t20-,24+/m1/s1
InChIKeyBJYMRNJTHPUFJC-YKSBVNFPSA-N
MW431.54 g/mol
LogP3.89
Rot. Bonds8

About N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide

N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide (PubChem CID 134710720) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide.

Molecular Properties

Compound NameN'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide
PubChem CID134710720
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide
SMILESCCc1cccc(NC(=O)CCC(=O)N[C@H]2COC[C@H]2Cc2ccnc3ccccc23)c1
InChIInChI=1S/C26H29N3O3/c1-2-18-6-5-7-21(14-18)28-25(30)10-11-26(31)29-24-17-32-16-20(24)15-19-12-13-27-23-9-4-3-8-22(19)23/h3-9,12-14,20,24H,2,10-11,15-17H2,1H3,(H,28,30)(H,29,31)/t20-,24+/m1/s1
InChIKeyBJYMRNJTHPUFJC-YKSBVNFPSA-N
XLogP3.89
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluorophenyl)-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]propanamide
CID 134701669
2-methyl-N-[2-oxo-2-[[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]amino]ethyl]propanamide
CID 135108891
3-pyrazin-2-yl-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]propanamide
CID 156584575
2-(cyclopropylamino)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]acetamide
CID 135098225
3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]propanamide
CID 135104245
N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135102279
N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]cyclohexanecarboxamide
CID 134703831
N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]cycloheptanecarboxamide
CID 134705202
3-propan-2-yl-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]-1,2-oxazole-5-carboxamide
CID 134711744
5-methyl-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]-2H-triazole-4-carboxamide
CID 155917194
1-ethyl-2-oxo-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]pyridine-4-carboxamide
CID 135098213
3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135087222

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide?
The IUPAC name of N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide (CID 134710720) is N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide.
What is the SMILES notation for N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide?
The canonical SMILES for N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide is CCc1cccc(NC(=O)CCC(=O)N[C@H]2COC[C@H]2Cc2ccnc3ccccc23)c1.
What is the InChIKey of N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide?
The InChIKey is BJYMRNJTHPUFJC-YKSBVNFPSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-2-18-6-5-7-21(14-18)28-25(30)10-11-26(31)29-24-17-32-16-20(24)15-19-12-13-27-23-9-4-3-8-22(19)23/h3-9,12-14,20,24H,2,10-11,15-17H2,1H3,(H,28,30)(H,29,31)/t20-,24+/m1/s1.
What are the key properties of N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide?
N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide has a molecular weight of 431.54 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethylphenyl)-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]butanediamide is sourced from PubChem (CID 134710720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).