4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide

C21H35N3O3 — CID 175292934

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide
SMILESCCCCCNC(CCC)NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C21H35N3O3/c1-3-5-6-14-22-18(7-4-2)23-21(27)17-10-8-16(9-11-17)15-24-19(25)12-13-20(24)26/h12-13,16-18,22H,3-11,14-15H2,1-2H3,(H,23,27)
InChIKeyXSVYHRUWXUGIFT-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.74
Rot. Bonds11

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide (PubChem CID 175292934) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide
PubChem CID175292934
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide
SMILESCCCCCNC(CCC)NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C21H35N3O3/c1-3-5-6-14-22-18(7-4-2)23-21(27)17-10-8-16(9-11-17)15-24-19(25)12-13-20(24)26/h12-13,16-18,22H,3-11,14-15H2,1-2H3,(H,23,27)
InChIKeyXSVYHRUWXUGIFT-UHFFFAOYSA-N
XLogP2.74
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide (CID 175292934) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide is CCCCCNC(CCC)NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide?
The InChIKey is XSVYHRUWXUGIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-3-5-6-14-22-18(7-4-2)23-21(27)17-10-8-16(9-11-17)15-24-19(25)12-13-20(24)26/h12-13,16-18,22H,3-11,14-15H2,1-2H3,(H,23,27).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[1-(pentylamino)butyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 175292934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).