N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide

C23H30N2O5 — CID 135640630

IUPACN-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NCC(c3ccccc3)N(C)C)CCOCC2)o1
InChIInChI=1S/C23H30N2O5/c1-16-13-19(26)21(28)22(30-16)23(9-11-29-12-10-23)14-20(27)24-15-18(25(2)3)17-7-5-4-6-8-17/h4-8,13,18,28H,9-12,14-15H2,1-3H3,(H,24,27)
InChIKeyCTMISAYZQJCFSD-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.51
Rot. Bonds7

About N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide

N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide (PubChem CID 135640630) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide
PubChem CID135640630
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC NameN-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NCC(c3ccccc3)N(C)C)CCOCC2)o1
InChIInChI=1S/C23H30N2O5/c1-16-13-19(26)21(28)22(30-16)23(9-11-29-12-10-23)14-20(27)24-15-18(25(2)3)17-7-5-4-6-8-17/h4-8,13,18,28H,9-12,14-15H2,1-3H3,(H,24,27)
InChIKeyCTMISAYZQJCFSD-UHFFFAOYSA-N
XLogP2.51
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide
CID 135638732
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-(2-naphthalen-2-ylethyl)acetamide
CID 135638858
(2R)-2-[[2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 135639975
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 139029932
1-amino-N-[2-(dimethylamino)-2-phenylethyl]cyclohexane-1-carboxamide
CID 61250903
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]acetamide
CID 99855812
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-(3-methylphenyl)acetamide
CID 41453338
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 139029860
N-[2-(dimethylamino)-2-phenylethyl]-4-thiophen-2-ylbutanamide
CID 42886375
2-(benzhydrylamino)-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 112799826
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 35575343
2-amino-N-[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]acetamide
CID 61251719

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide?
The IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide (CID 135640630) is N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide is Cc1cc(=O)c(O)c(C2(CC(=O)NCC(c3ccccc3)N(C)C)CCOCC2)o1.
What is the InChIKey of N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide?
The InChIKey is CTMISAYZQJCFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-16-13-19(26)21(28)22(30-16)23(9-11-29-12-10-23)14-20(27)24-15-18(25(2)3)17-7-5-4-6-8-17/h4-8,13,18,28H,9-12,14-15H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide?
N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide has a molecular weight of 414.50 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide is sourced from PubChem (CID 135640630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).