4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide

C19H28N2O3 — CID 97338254

IUPAC4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC[C@H]2COC3(CCCCCC3)O2)cc1
InChIInChI=1S/C19H28N2O3/c1-20-18(22)16-8-6-15(7-9-16)12-21-13-17-14-23-19(24-17)10-4-2-3-5-11-19/h6-9,17,21H,2-5,10-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyRKVXVUHQPJKOCQ-KRWDZBQOSA-N
MW332.44 g/mol
LogP2.60
Rot. Bonds5

About 4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide

4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide (PubChem CID 97338254) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide
PubChem CID97338254
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC[C@H]2COC3(CCCCCC3)O2)cc1
InChIInChI=1S/C19H28N2O3/c1-20-18(22)16-8-6-15(7-9-16)12-21-13-17-14-23-19(24-17)10-4-2-3-5-11-19/h6-9,17,21H,2-5,10-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyRKVXVUHQPJKOCQ-KRWDZBQOSA-N
XLogP2.60
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid
CID 122032455
N-methyl-4-[(oxan-2-ylmethylamino)methyl]benzamide
CID 54949437
4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzamide
CID 18583938
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-ethoxybenzamide
CID 18583806
2-(4-chlorophenyl)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)acetamide
CID 18583785
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 7645804
N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18583975
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-ethoxybenzamide
CID 18583934
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N'-(pyridin-4-ylmethyl)oxamide
CID 16955838
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 97256536
4-butoxy-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 41412206
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-N-methylbenzamide
CID 111114516

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide (CID 97338254) is 4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CNC[C@H]2COC3(CCCCCC3)O2)cc1.
What is the InChIKey of 4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide?
The InChIKey is RKVXVUHQPJKOCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-20-18(22)16-8-6-15(7-9-16)12-21-13-17-14-23-19(24-17)10-4-2-3-5-11-19/h6-9,17,21H,2-5,10-14H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of 4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide?
4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide has a molecular weight of 332.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 97338254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).