1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea

C22H37N5O2+2 — CID 7543761

IUPAC1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea
SMILESCC[NH+]1CC[NH+](CCCNC(=O)N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1
InChIInChI=1S/C22H35N5O2/c1-4-25-10-12-26(13-11-25)9-5-8-23-22(29)24-19-15-21(28)27(16-19)20-7-6-17(2)18(3)14-20/h6-7,14,19H,4-5,8-13,15-16H2,1-3H3,(H2,23,24,29)/p+2/t19-/m0/s1
InChIKeyTZSSFECBOASOTN-IBGZPJMESA-P
MW403.57 g/mol
LogP-1.10
Rot. Bonds7

About 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea

1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea (PubChem CID 7543761) has the molecular formula C22H37N5O2+2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea
PubChem CID7543761
Molecular FormulaC22H37N5O2+2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea
SMILESCC[NH+]1CC[NH+](CCCNC(=O)N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1
InChIInChI=1S/C22H35N5O2/c1-4-25-10-12-26(13-11-25)9-5-8-23-22(29)24-19-15-21(28)27(16-19)20-7-6-17(2)18(3)14-20/h6-7,14,19H,4-5,8-13,15-16H2,1-3H3,(H2,23,24,29)/p+2/t19-/m0/s1
InChIKeyTZSSFECBOASOTN-IBGZPJMESA-P
XLogP-1.10
TPSA70.32 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385
1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-piperidin-1-ium-1-ylpropyl)urea
CID 7244481
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(dipropylamino)propyl]urea
CID 43969662
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513773
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3-morpholin-4-ium-4-ylpropyl)urea
CID 7513775
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 7215063
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548431
1-[3-(azepan-1-ium-1-yl)propyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548436

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea?
The IUPAC name of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea (CID 7543761) is 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea.
What is the SMILES notation for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea?
The canonical SMILES for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea is CC[NH+]1CC[NH+](CCCNC(=O)N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1.
What is the InChIKey of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea?
The InChIKey is TZSSFECBOASOTN-IBGZPJMESA-P. The full InChI is InChI=1S/C22H35N5O2/c1-4-25-10-12-26(13-11-25)9-5-8-23-22(29)24-19-15-21(28)27(16-19)20-7-6-17(2)18(3)14-20/h6-7,14,19H,4-5,8-13,15-16H2,1-3H3,(H2,23,24,29)/p+2/t19-/m0/s1.
What are the key properties of 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea?
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea has a molecular weight of 403.57 g/mol, XLogP of -1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]urea is sourced from PubChem (CID 7543761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).