N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide

C20H29NO5 — CID 7423517

IUPACN-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NC[C@H]2COC3(CCCCC3)O2)cc1OCC
InChIInChI=1S/C20H29NO5/c1-3-23-17-9-8-15(12-18(17)24-4-2)19(22)21-13-16-14-25-20(26-16)10-6-5-7-11-20/h8-9,12,16H,3-7,10-11,13-14H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyNSLOUECKMRPGPO-INIZCTEOSA-N
MW363.45 g/mol
LogP3.29
Rot. Bonds7

About N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide

N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide (PubChem CID 7423517) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide
PubChem CID7423517
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC NameN-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)NC[C@H]2COC3(CCCCC3)O2)cc1OCC
InChIInChI=1S/C20H29NO5/c1-3-23-17-9-8-15(12-18(17)24-4-2)19(22)21-13-16-14-25-20(26-16)10-6-5-7-11-20/h8-9,12,16H,3-7,10-11,13-14H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyNSLOUECKMRPGPO-INIZCTEOSA-N
XLogP3.29
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-ethoxybenzamide
CID 18583806
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 41412174
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethoxybenzamide
CID 18583934
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-ethoxynaphthalene-1-carboxamide
CID 18583918
4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 41412206
4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzamide
CID 18583938
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,6-dimethoxybenzamide
CID 41412095
3-chloro-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 41412155
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2,6-dimethoxybenzamide
CID 41412128
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide
CID 8872749
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dimethoxybenzamide
CID 7423485
N-[(3,3-dimethylpiperidin-2-yl)methyl]-3,4-diethoxybenzamide;hydrochloride
CID 120671025

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide (CID 7423517) is N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)NC[C@H]2COC3(CCCCC3)O2)cc1OCC.
What is the InChIKey of N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide?
The InChIKey is NSLOUECKMRPGPO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29NO5/c1-3-23-17-9-8-15(12-18(17)24-4-2)19(22)21-13-16-14-25-20(26-16)10-6-5-7-11-20/h8-9,12,16H,3-7,10-11,13-14H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide?
N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide has a molecular weight of 363.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 7423517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).