N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide

C21H29N3O5 — CID 55429031

IUPACN-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)C2(C)Cc3ccccc3C(=O)O2)CC1
InChIInChI=1S/C21H29N3O5/c1-21(14-16-6-3-4-7-17(16)19(26)29-21)20(27)24-11-9-23(10-12-24)15-18(25)22-8-5-13-28-2/h3-4,6-7H,5,8-15H2,1-2H3,(H,22,25)
InChIKeyDPSYMZNDPKFEQB-UHFFFAOYSA-N
MW403.48 g/mol
LogP0.46
Rot. Bonds7

About N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide

N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide (PubChem CID 55429031) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide
PubChem CID55429031
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC NameN-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)C2(C)Cc3ccccc3C(=O)O2)CC1
InChIInChI=1S/C21H29N3O5/c1-21(14-16-6-3-4-7-17(16)19(26)29-21)20(27)24-11-9-23(10-12-24)15-18(25)22-8-5-13-28-2/h3-4,6-7H,5,8-15H2,1-2H3,(H,22,25)
InChIKeyDPSYMZNDPKFEQB-UHFFFAOYSA-N
XLogP0.46
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 55467207
(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 25465660
N-(3-methoxypropyl)-2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetamide
CID 8945118
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
N-(3-methoxypropyl)-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetamide
CID 55432329
N-(3-methoxypropyl)-2-[4-[2-oxo-2-(phenylcarbamoylamino)ethyl]piperazin-1-yl]acetamide
CID 24507369
N-(3-methoxypropyl)-2-[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]acetamide
CID 55429139
3-methyl-1-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4H-isochromene-3-carboxamide
CID 86930562
N-(3-methoxypropyl)-2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 55543914
N-(3-methoxypropyl)-2-[4-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]acetamide
CID 55428887
N-(3-methoxypropyl)-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95147881
3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one
CID 55524559

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide (CID 55429031) is N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide is COCCCNC(=O)CN1CCN(C(=O)C2(C)Cc3ccccc3C(=O)O2)CC1.
What is the InChIKey of N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is DPSYMZNDPKFEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-21(14-16-6-3-4-7-17(16)19(26)29-21)20(27)24-11-9-23(10-12-24)15-18(25)22-8-5-13-28-2/h3-4,6-7H,5,8-15H2,1-2H3,(H,22,25).
What are the key properties of N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide?
N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 403.48 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 55429031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).