5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C33H49N5O3 — CID 118797727

IUPAC5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(CNCCCN)cc2)cc(C(=O)NCC2C(=O)NC(C)CC2C)c1C)C1CCOCC1
InChIInChI=1S/C33H49N5O3/c1-5-38(28-11-15-41-16-12-28)31-19-27(26-9-7-25(8-10-26)20-35-14-6-13-34)18-29(24(31)4)32(39)36-21-30-22(2)17-23(3)37-33(30)40/h7-10,18-19,22-23,28,30,35H,5-6,11-17,20-21,34H2,1-4H3,(H,36,39)(H,37,40)
InChIKeyQJIUAYJZOUDEAD-UHFFFAOYSA-N
MW563.79 g/mol
LogP4.00
Rot. Bonds12

About 5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 118797727) has the molecular formula C33H49N5O3 and a molecular weight of 563.79 g/mol. Its IUPAC name is 5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
PubChem CID118797727
Molecular FormulaC33H49N5O3
Molecular Weight563.79 g/mol
Exact Mass563.38
IUPAC Name5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(CNCCCN)cc2)cc(C(=O)NCC2C(=O)NC(C)CC2C)c1C)C1CCOCC1
InChIInChI=1S/C33H49N5O3/c1-5-38(28-11-15-41-16-12-28)31-19-27(26-9-7-25(8-10-26)20-35-14-6-13-34)18-29(24(31)4)32(39)36-21-30-22(2)17-23(3)37-33(30)40/h7-10,18-19,22-23,28,30,35H,5-6,11-17,20-21,34H2,1-4H3,(H,36,39)(H,37,40)
InChIKeyQJIUAYJZOUDEAD-UHFFFAOYSA-N
XLogP4.00
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.79
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The IUPAC name of 5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 118797727) is 5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.
What is the SMILES notation for 5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The canonical SMILES for 5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(-c2ccc(CNCCCN)cc2)cc(C(=O)NCC2C(=O)NC(C)CC2C)c1C)C1CCOCC1.
What is the InChIKey of 5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The InChIKey is QJIUAYJZOUDEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N5O3/c1-5-38(28-11-15-41-16-12-28)31-19-27(26-9-7-25(8-10-26)20-35-14-6-13-34)18-29(24(31)4)32(39)36-21-30-22(2)17-23(3)37-33(30)40/h7-10,18-19,22-23,28,30,35H,5-6,11-17,20-21,34H2,1-4H3,(H,36,39)(H,37,40).
What are the key properties of 5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 563.79 g/mol, XLogP of 4.00, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 118797727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).