3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide

C21H22N4O5 — CID 75488799

IUPAC3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1ccncc1
InChIInChI=1S/C21H22N4O5/c26-19(23-10-7-14-5-8-22-9-6-14)4-2-16-20(27)25(21(28)24-16)12-15-1-3-17-18(11-15)30-13-29-17/h1,3,5-6,8-9,11,16H,2,4,7,10,12-13H2,(H,23,26)(H,24,28)/t16-/m0/s1
InChIKeyXAFRVYHQXNMMAA-INIZCTEOSA-N
MW410.43 g/mol
LogP1.37
Rot. Bonds8

About 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide

3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide (PubChem CID 75488799) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide
PubChem CID75488799
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1ccncc1
InChIInChI=1S/C21H22N4O5/c26-19(23-10-7-14-5-8-22-9-6-14)4-2-16-20(27)25(21(28)24-16)12-15-1-3-17-18(11-15)30-13-29-17/h1,3,5-6,8-9,11,16H,2,4,7,10,12-13H2,(H,23,26)(H,24,28)/t16-/m0/s1
InChIKeyXAFRVYHQXNMMAA-INIZCTEOSA-N
XLogP1.37
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide
CID 126418009
3-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide
CID 124863789
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-prop-2-enylpropanamide
CID 73257741
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 51833583
3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(5-chloro-1H-indol-3-yl)ethyl]propanamide
CID 29134314
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 51841514
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylpropanamide
CID 51842365
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 51836404
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 51829953
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 51833849
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-hydroxyphenyl)propanamide
CID 51837544
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 73257738

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide?
The IUPAC name of 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide (CID 75488799) is 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide.
What is the SMILES notation for 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide?
The canonical SMILES for 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide is O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1ccncc1.
What is the InChIKey of 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide?
The InChIKey is XAFRVYHQXNMMAA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O5/c26-19(23-10-7-14-5-8-22-9-6-14)4-2-16-20(27)25(21(28)24-16)12-15-1-3-17-18(11-15)30-13-29-17/h1,3,5-6,8-9,11,16H,2,4,7,10,12-13H2,(H,23,26)(H,24,28)/t16-/m0/s1.
What are the key properties of 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide?
3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide has a molecular weight of 410.43 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide is sourced from PubChem (CID 75488799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).