formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide

C24H32N2O6 — CID 171710838

IUPACformic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCOc1cccc(OCCN2CCC(Cc3ccc(C(=O)NCCO)cc3)C2)c1.O=CO
InChIInChI=1S/C23H30N2O4.CH2O2/c1-28-21-3-2-4-22(16-21)29-14-12-25-11-9-19(17-25)15-18-5-7-20(8-6-18)23(27)24-10-13-26;2-1-3/h2-8,16,19,26H,9-15,17H2,1H3,(H,24,27);1H,(H,2,3)
InChIKeyRNKMXLYFWICSJA-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.06
Rot. Bonds10

About formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide

formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 171710838) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Nameformic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID171710838
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Nameformic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCOc1cccc(OCCN2CCC(Cc3ccc(C(=O)NCCO)cc3)C2)c1.O=CO
InChIInChI=1S/C23H30N2O4.CH2O2/c1-28-21-3-2-4-22(16-21)29-14-12-25-11-9-19(17-25)15-18-5-7-20(8-6-18)23(27)24-10-13-26;2-1-3/h2-8,16,19,26H,9-15,17H2,1H3,(H,24,27);1H,(H,2,3)
InChIKeyRNKMXLYFWICSJA-UHFFFAOYSA-N
XLogP2.06
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxyphenoxy)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 46413657
N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-methoxynaphthalene-2-carboxamide
CID 122188780
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-(3-methoxyphenoxy)ethyl]benzamide
CID 46404632
methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride
CID 171711182
4-methoxy-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895498
formic acid;1-[2-(3-methoxyphenoxy)ethyl]-3-(3-methylphenoxy)azetidine
CID 154915892
1-[3-(3-methoxyphenoxy)propyl]piperidin-4-amine
CID 28802855
[4-[2-[3-(3-methoxyanilino)pyrrolidin-1-yl]ethoxy]phenyl]methanol
CID 145415538
1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 22393472
4-methoxy-N-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 139726509
methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate
CID 166613684
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546

Frequently Asked Questions

What is the IUPAC name of formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide (CID 171710838) is formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide is COc1cccc(OCCN2CCC(Cc3ccc(C(=O)NCCO)cc3)C2)c1.O=CO.
What is the InChIKey of formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is RNKMXLYFWICSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4.CH2O2/c1-28-21-3-2-4-22(16-21)29-14-12-25-11-9-19(17-25)15-18-5-7-20(8-6-18)23(27)24-10-13-26;2-1-3/h2-8,16,19,26H,9-15,17H2,1H3,(H,24,27);1H,(H,2,3).
What are the key properties of formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide?
formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 444.53 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-(2-hydroxyethyl)-4-[[1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 171710838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).