1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione

C21H40N4O2 — CID 168747568

IUPAC1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione
SMILESCC(C)NCCN(CCCCCCN1C(=O)C=CC1=O)CCNC(C)(C)C
InChIInChI=1S/C21H40N4O2/c1-18(2)22-12-16-24(17-13-23-21(3,4)5)14-8-6-7-9-15-25-19(26)10-11-20(25)27/h10-11,18,22-23H,6-9,12-17H2,1-5H3
InChIKeyNGXATHNSYUAEHW-UHFFFAOYSA-N
MW380.58 g/mol
LogP2.16
Rot. Bonds14

About 1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione

1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione (PubChem CID 168747568) has the molecular formula C21H40N4O2 and a molecular weight of 380.58 g/mol. Its IUPAC name is 1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione
PubChem CID168747568
Molecular FormulaC21H40N4O2
Molecular Weight380.58 g/mol
Exact Mass380.32
IUPAC Name1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione
SMILESCC(C)NCCN(CCCCCCN1C(=O)C=CC1=O)CCNC(C)(C)C
InChIInChI=1S/C21H40N4O2/c1-18(2)22-12-16-24(17-13-23-21(3,4)5)14-8-6-7-9-15-25-19(26)10-11-20(25)27/h10-11,18,22-23H,6-9,12-17H2,1-5H3
InChIKeyNGXATHNSYUAEHW-UHFFFAOYSA-N
XLogP2.16
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[Bis(2-aminoethyl)amino]heptyl]pyrrole-2,5-dione
CID 19755998
2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide
CID 21042087
1-(2,2,5,5-Tetramethylpyrrolidin-3-yl)pyrrole-2,5-dione
CID 22895086
N-[(5R)-5-[bis[2-(diethylamino)ethyl]amino]hexyl]-4-(2,5-dioxopyrrol-1-yl)butanamide
CID 58654612
1-[2,5-Diamino-6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione
CID 58713521
N-[1,7-bis(2,5-dioxopyrrol-1-yl)heptan-4-yl]acetamide
CID 58771414
N-[5-(2,5-dioxopyrrol-1-yl)pentan-2-yl]acetamide
CID 58771416
N-[(1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentyl]-2,2-dimethylpropanamide
CID 66881897
N-[(1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentyl]-2-methylpropanamide
CID 66882366
1-[2-(Tert-butylamino)ethyl]pyrrole-2,5-dione
CID 67129508
1-[9,18-Diamino-8-(3-methyl-2,5-dioxopyrrol-1-yl)octadecyl]-3-methylpyrrole-2,5-dione
CID 67842881
1-[7,14-Diamino-6-(3-methyl-2,5-dioxopyrrol-1-yl)tetradecyl]-3-methylpyrrole-2,5-dione
CID 67842882

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione (CID 168747568) is 1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione is CC(C)NCCN(CCCCCCN1C(=O)C=CC1=O)CCNC(C)(C)C.
What is the InChIKey of 1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione?
The InChIKey is NGXATHNSYUAEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2/c1-18(2)22-12-16-24(17-13-23-21(3,4)5)14-8-6-7-9-15-25-19(26)10-11-20(25)27/h10-11,18,22-23H,6-9,12-17H2,1-5H3.
What are the key properties of 1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione?
1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione has a molecular weight of 380.58 g/mol, XLogP of 2.16, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 168747568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).