N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one

C32H46N2O6 — CID 167491632

IUPACN-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one
SMILESCC(C)C(=O)CCOCC(COCCC(=O)C(C)C)NC=O.Cc1ccc(-c2ccc(C(=O)C(C)C)cc2)cn1
InChIInChI=1S/C16H29NO5.C16H17NO/c1-12(2)15(19)5-7-21-9-14(17-11-18)10-22-8-6-16(20)13(3)4;1-11(2)16(18)14-8-6-13(7-9-14)15-5-4-12(3)17-10-15/h11-14H,5-10H2,1-4H3,(H,17,18);4-11H,1-3H3
InChIKeyBVTJFPMUYAAYEU-UHFFFAOYSA-N
MW554.73 g/mol
LogP5.26
Rot. Bonds17

About N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one

N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one (PubChem CID 167491632) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one.

Molecular Properties

Compound NameN-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one
PubChem CID167491632
Molecular FormulaC32H46N2O6
Molecular Weight554.73 g/mol
Exact Mass554.34
IUPAC NameN-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one
SMILESCC(C)C(=O)CCOCC(COCCC(=O)C(C)C)NC=O.Cc1ccc(-c2ccc(C(=O)C(C)C)cc2)cn1
InChIInChI=1S/C16H29NO5.C16H17NO/c1-12(2)15(19)5-7-21-9-14(17-11-18)10-22-8-6-16(20)13(3)4;1-11(2)16(18)14-8-6-13(7-9-14)15-5-4-12(3)17-10-15/h11-14H,5-10H2,1-4H3,(H,17,18);4-11H,1-3H3
InChIKeyBVTJFPMUYAAYEU-UHFFFAOYSA-N
XLogP5.26
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one?
The IUPAC name of N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one (CID 167491632) is N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one.
What is the SMILES notation for N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one?
The canonical SMILES for N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one is CC(C)C(=O)CCOCC(COCCC(=O)C(C)C)NC=O.Cc1ccc(-c2ccc(C(=O)C(C)C)cc2)cn1.
What is the InChIKey of N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one?
The InChIKey is BVTJFPMUYAAYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5.C16H17NO/c1-12(2)15(19)5-7-21-9-14(17-11-18)10-22-8-6-16(20)13(3)4;1-11(2)16(18)14-8-6-13(7-9-14)15-5-4-12(3)17-10-15/h11-14H,5-10H2,1-4H3,(H,17,18);4-11H,1-3H3.
What are the key properties of N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one?
N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one has a molecular weight of 554.73 g/mol, XLogP of 5.26, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(4-methyl-3-oxopentoxy)propan-2-yl]formamide;2-methyl-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-1-one is sourced from PubChem (CID 167491632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).