1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide

C22H34N6O5 — CID 23908602

IUPAC1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CC(N(CCN2CCOCC2)Cc2ccc([N+](=O)[O-])cc2)CC1C(=O)NCCN
InChIInChI=1S/C22H34N6O5/c1-17(29)27-16-20(14-21(27)22(30)24-7-6-23)26(9-8-25-10-12-33-13-11-25)15-18-2-4-19(5-3-18)28(31)32/h2-5,20-21H,6-16,23H2,1H3,(H,24,30)
InChIKeyLGPMEGOCACVYAU-UHFFFAOYSA-N
MW462.55 g/mol
LogP-0.21
Rot. Bonds10

About 1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide

1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide (PubChem CID 23908602) has the molecular formula C22H34N6O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
PubChem CID23908602
Molecular FormulaC22H34N6O5
Molecular Weight462.55 g/mol
Exact Mass462.26
IUPAC Name1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CC(N(CCN2CCOCC2)Cc2ccc([N+](=O)[O-])cc2)CC1C(=O)NCCN
InChIInChI=1S/C22H34N6O5/c1-17(29)27-16-20(14-21(27)22(30)24-7-6-23)26(9-8-25-10-12-33-13-11-25)15-18-2-4-19(5-3-18)28(31)32/h2-5,20-21H,6-16,23H2,1H3,(H,24,30)
InChIKeyLGPMEGOCACVYAU-UHFFFAOYSA-N
XLogP-0.21
TPSA134.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23791721
1-acetyl-N-(2-aminoethyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
CID 23940878
(2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]piperidine-2-carboxamide
CID 23940524
N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
CID 23905595
N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23764765
N-(2-aminoethyl)-1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23732167
[4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23765257
(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]piperidine-2-carboxamide
CID 23795951
(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23885279
N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23908203
4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 110963289
N-(4-aminocyclohexyl)-4-[benzyl(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23851007

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide (CID 23908602) is 1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide is CC(=O)N1CC(N(CCN2CCOCC2)Cc2ccc([N+](=O)[O-])cc2)CC1C(=O)NCCN.
What is the InChIKey of 1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide?
The InChIKey is LGPMEGOCACVYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O5/c1-17(29)27-16-20(14-21(27)22(30)24-7-6-23)26(9-8-25-10-12-33-13-11-25)15-18-2-4-19(5-3-18)28(31)32/h2-5,20-21H,6-16,23H2,1H3,(H,24,30).
What are the key properties of 1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide?
1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide has a molecular weight of 462.55 g/mol, XLogP of -0.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23908602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).