N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

C25H29N3O4 — CID 97020635

IUPACN-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1Cn1cccn1
InChIInChI=1S/C25H29N3O4/c1-18(20-8-11-24(30-2)21(15-20)16-28-13-4-12-26-28)27-25(29)19-6-9-22(10-7-19)32-17-23-5-3-14-31-23/h4,6-13,15,18,23H,3,5,14,16-17H2,1-2H3,(H,27,29)/t18-,23-/m0/s1
InChIKeyDIQNDMYLRJGJMK-MBSDFSHPSA-N
MW435.52 g/mol
LogP3.99
Rot. Bonds9

About N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 97020635) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
PubChem CID97020635
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1Cn1cccn1
InChIInChI=1S/C25H29N3O4/c1-18(20-8-11-24(30-2)21(15-20)16-28-13-4-12-26-28)27-25(29)19-6-9-22(10-7-19)32-17-23-5-3-14-31-23/h4,6-13,15,18,23H,3,5,14,16-17H2,1-2H3,(H,27,29)/t18-,23-/m0/s1
InChIKeyDIQNDMYLRJGJMK-MBSDFSHPSA-N
XLogP3.99
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55747392
3-[[(2S)-oxolan-2-yl]methoxy]-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]benzamide
CID 38615399
4-(oxolan-2-ylmethoxy)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247773
4-ethoxy-3-methoxy-N'-[4-(oxolan-2-ylmethoxy)benzoyl]benzohydrazide
CID 4789040
4-[[(2R)-oxolan-2-yl]methoxy]-N-[(1R)-1-phenylpropyl]benzamide
CID 93234589
(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine
CID 93342575
4-[[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]amino]-N-(1-phenylethyl)benzamide
CID 54845998
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55861969
4-(oxolan-2-ylmethoxy)-N-(4-pyrazol-1-ylphenyl)benzamide
CID 86930592
(2R)-4-methyl-2-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]pentanoic acid
CID 119364558
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55959144
3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(oxolan-2-ylmethoxy)benzamide
CID 58188284

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 97020635) is N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is COc1ccc([C@H](C)NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1Cn1cccn1.
What is the InChIKey of N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is DIQNDMYLRJGJMK-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-18(20-8-11-24(30-2)21(15-20)16-28-13-4-12-26-28)27-25(29)19-6-9-22(10-7-19)32-17-23-5-3-14-31-23/h4,6-13,15,18,23H,3,5,14,16-17H2,1-2H3,(H,27,29)/t18-,23-/m0/s1.
What are the key properties of N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 435.52 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 97020635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).