4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide

C19H27NO4 — CID 41412206

IUPAC4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC[C@H]2COC3(CCCC3)O2)cc1
InChIInChI=1S/C19H27NO4/c1-2-3-12-22-16-8-6-15(7-9-16)18(21)20-13-17-14-23-19(24-17)10-4-5-11-19/h6-9,17H,2-5,10-14H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyRQYXUILKFXXATQ-KRWDZBQOSA-N
MW333.43 g/mol
LogP3.28
Rot. Bonds7

About 4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide

4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide (PubChem CID 41412206) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
PubChem CID41412206
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC[C@H]2COC3(CCCC3)O2)cc1
InChIInChI=1S/C19H27NO4/c1-2-3-12-22-16-8-6-15(7-9-16)18(21)20-13-17-14-23-19(24-17)10-4-5-11-19/h6-9,17H,2-5,10-14H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyRQYXUILKFXXATQ-KRWDZBQOSA-N
XLogP3.28
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethoxybenzamide
CID 18583934
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-ethoxybenzamide
CID 18583806
4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzamide
CID 18583938
N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3,4-diethoxybenzamide
CID 7423517
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 41412174
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxybenzamide
CID 113257087
4-(thiophen-2-ylmethoxy)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide
CID 97338344
N-[(2,2-dimethylcyclopentyl)methyl]-4-hexoxybenzamide
CID 22992855
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
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 97256536
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 7423716

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide?
The IUPAC name of 4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide (CID 41412206) is 4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide?
The canonical SMILES for 4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide is CCCCOc1ccc(C(=O)NC[C@H]2COC3(CCCC3)O2)cc1.
What is the InChIKey of 4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide?
The InChIKey is RQYXUILKFXXATQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27NO4/c1-2-3-12-22-16-8-6-15(7-9-16)18(21)20-13-17-14-23-19(24-17)10-4-5-11-19/h6-9,17H,2-5,10-14H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of 4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide?
4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide has a molecular weight of 333.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide is sourced from PubChem (CID 41412206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).