N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine

C28H42N4O — CID 146184027

IUPACN,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine
SMILESCCC(Cc1ccc(CN2CCOCC2)cc1)(Cc1ccc(N2CCNCC2)cc1)N(C)C
InChIInChI=1S/C28H42N4O/c1-4-28(30(2)3,22-25-9-11-27(12-10-25)32-15-13-29-14-16-32)21-24-5-7-26(8-6-24)23-31-17-19-33-20-18-31/h5-12,29H,4,13-23H2,1-3H3
InChIKeyTYTUSFNEUNJNPU-UHFFFAOYSA-N
MW450.67 g/mol
LogP3.42
Rot. Bonds9

About N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine

N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine (PubChem CID 146184027) has the molecular formula C28H42N4O and a molecular weight of 450.67 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine
PubChem CID146184027
Molecular FormulaC28H42N4O
Molecular Weight450.67 g/mol
Exact Mass450.34
IUPAC NameN,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine
SMILESCCC(Cc1ccc(CN2CCOCC2)cc1)(Cc1ccc(N2CCNCC2)cc1)N(C)C
InChIInChI=1S/C28H42N4O/c1-4-28(30(2)3,22-25-9-11-27(12-10-25)32-15-13-29-14-16-32)21-24-5-7-26(8-6-24)23-31-17-19-33-20-18-31/h5-12,29H,4,13-23H2,1-3H3
InChIKeyTYTUSFNEUNJNPU-UHFFFAOYSA-N
XLogP3.42
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine?
The IUPAC name of N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine (CID 146184027) is N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine.
What is the SMILES notation for N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine?
The canonical SMILES for N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine is CCC(Cc1ccc(CN2CCOCC2)cc1)(Cc1ccc(N2CCNCC2)cc1)N(C)C.
What is the InChIKey of N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine?
The InChIKey is TYTUSFNEUNJNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O/c1-4-28(30(2)3,22-25-9-11-27(12-10-25)32-15-13-29-14-16-32)21-24-5-7-26(8-6-24)23-31-17-19-33-20-18-31/h5-12,29H,4,13-23H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine?
N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine has a molecular weight of 450.67 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]-2-[(4-piperazin-1-ylphenyl)methyl]butan-2-amine is sourced from PubChem (CID 146184027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).