N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide

C22H38N4O3 — CID 59058706

IUPACN-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide
SMILESCNCCCNCCCNC(=O)CCCC1CC=C(N2C(=O)CC(C)C2=O)CC1
InChIInChI=1S/C22H38N4O3/c1-17-16-21(28)26(22(17)29)19-10-8-18(9-11-19)6-3-7-20(27)25-15-5-14-24-13-4-12-23-2/h10,17-18,23-24H,3-9,11-16H2,1-2H3,(H,25,27)
InChIKeyHQANXEDPAXLOIJ-UHFFFAOYSA-N
MW406.57 g/mol
LogP1.94
Rot. Bonds13

About N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide

N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide (PubChem CID 59058706) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide.

Molecular Properties

Compound NameN-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide
PubChem CID59058706
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC NameN-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide
SMILESCNCCCNCCCNC(=O)CCCC1CC=C(N2C(=O)CC(C)C2=O)CC1
InChIInChI=1S/C22H38N4O3/c1-17-16-21(28)26(22(17)29)19-10-8-18(9-11-19)6-3-7-20(27)25-15-5-14-24-13-4-12-23-2/h10,17-18,23-24H,3-9,11-16H2,1-2H3,(H,25,27)
InChIKeyHQANXEDPAXLOIJ-UHFFFAOYSA-N
XLogP1.94
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 51.94
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide?
The IUPAC name of N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide (CID 59058706) is N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide.
What is the SMILES notation for N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide?
The canonical SMILES for N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide is CNCCCNCCCNC(=O)CCCC1CC=C(N2C(=O)CC(C)C2=O)CC1.
What is the InChIKey of N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide?
The InChIKey is HQANXEDPAXLOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-17-16-21(28)26(22(17)29)19-10-8-18(9-11-19)6-3-7-20(27)25-15-5-14-24-13-4-12-23-2/h10,17-18,23-24H,3-9,11-16H2,1-2H3,(H,25,27).
What are the key properties of N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide?
N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide has a molecular weight of 406.57 g/mol, XLogP of 1.94, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(methylamino)propylamino]propyl]-4-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)cyclohex-3-en-1-yl]butanamide is sourced from PubChem (CID 59058706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).