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

C20H22N4O5 — CID 126418009

IUPAC3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCn1cccc1
InChIInChI=1S/C20H22N4O5/c25-18(21-7-10-23-8-1-2-9-23)6-4-15-19(26)24(20(27)22-15)12-14-3-5-16-17(11-14)29-13-28-16/h1-3,5,8-9,11,15H,4,6-7,10,12-13H2,(H,21,25)(H,22,27)/t15-/m0/s1
InChIKeyNHDBTNCDIVSYMA-HNNXBMFYSA-N
MW398.42 g/mol
LogP1.23
Rot. Bonds8

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

3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide (PubChem CID 126418009) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide
PubChem CID126418009
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCn1cccc1
InChIInChI=1S/C20H22N4O5/c25-18(21-7-10-23-8-1-2-9-23)6-4-15-19(26)24(20(27)22-15)12-14-3-5-16-17(11-14)29-13-28-16/h1-3,5,8-9,11,15H,4,6-7,10,12-13H2,(H,21,25)(H,22,27)/t15-/m0/s1
InChIKeyNHDBTNCDIVSYMA-HNNXBMFYSA-N
XLogP1.23
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.23
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-pyridin-4-ylethyl)propanamide
CID 75488799
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-[(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-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 73257738
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-[(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-[(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-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide
CID 135639555

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide?
The IUPAC name of 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide (CID 126418009) is 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide.
What is the SMILES notation for 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide?
The canonical SMILES for 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide is O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCn1cccc1.
What is the InChIKey of 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide?
The InChIKey is NHDBTNCDIVSYMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O5/c25-18(21-7-10-23-8-1-2-9-23)6-4-15-19(26)24(20(27)22-15)12-14-3-5-16-17(11-14)29-13-28-16/h1-3,5,8-9,11,15H,4,6-7,10,12-13H2,(H,21,25)(H,22,27)/t15-/m0/s1.
What are the key properties of 3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide?
3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide has a molecular weight of 398.42 g/mol, XLogP of 1.23, 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-pyrrol-1-ylethyl)propanamide is sourced from PubChem (CID 126418009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).