1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea

C22H35N5O4 — CID 7552579

IUPAC1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea
SMILESCCN1CCN(CCCNC(=O)N[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)CC1
InChIInChI=1S/C22H35N5O4/c1-4-25-10-12-26(13-11-25)9-5-8-23-22(29)24-17-14-21(28)27(16-17)18-6-7-19(30-2)20(15-18)31-3/h6-7,15,17H,4-5,8-14,16H2,1-3H3,(H2,23,24,29)/t17-/m1/s1
InChIKeyYMAJOLNUNDEGNV-QGZVFWFLSA-N
MW433.55 g/mol
LogP1.14
Rot. Bonds9

About 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea

1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea (PubChem CID 7552579) has the molecular formula C22H35N5O4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea
PubChem CID7552579
Molecular FormulaC22H35N5O4
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC Name1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea
SMILESCCN1CCN(CCCNC(=O)N[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)CC1
InChIInChI=1S/C22H35N5O4/c1-4-25-10-12-26(13-11-25)9-5-8-23-22(29)24-17-14-21(28)27(16-17)18-6-7-19(30-2)20(15-18)31-3/h6-7,15,17H,4-5,8-14,16H2,1-3H3,(H2,23,24,29)/t17-/m1/s1
InChIKeyYMAJOLNUNDEGNV-QGZVFWFLSA-N
XLogP1.14
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
CID 43970655
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-ethylpiperazine-1-carboxamide
CID 16801455
3-[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]propyl-dipropylazanium
CID 7552586
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43970732
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
CID 7244481
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ylpropyl)urea
CID 7543240
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 18572772
ethyl 2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]acetate
CID 18572766
1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244411
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 41234836
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 7548425

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea (CID 7552579) is 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea is CCN1CCN(CCCNC(=O)N[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2)CC1.
What is the InChIKey of 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea?
The InChIKey is YMAJOLNUNDEGNV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H35N5O4/c1-4-25-10-12-26(13-11-25)9-5-8-23-22(29)24-17-14-21(28)27(16-17)18-6-7-19(30-2)20(15-18)31-3/h6-7,15,17H,4-5,8-14,16H2,1-3H3,(H2,23,24,29)/t17-/m1/s1.
What are the key properties of 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea?
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea has a molecular weight of 433.55 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 7552579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).