N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide

C19H35F3N6O2 — CID 109376457

IUPACN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
SMILESCC(N1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1)C(F)(F)F
InChIInChI=1S/C19H35F3N6O2/c1-16(19(20,21)22)27-7-9-28(10-8-27)18(24-15-17(29)25(2)3)23-5-4-6-26-11-13-30-14-12-26/h16H,4-15H2,1-3H3,(H,23,24)
InChIKeyPIHPMLGXTXEAKD-UHFFFAOYSA-N
MW436.52 g/mol
LogP0.31
Rot. Bonds7

About N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide (PubChem CID 109376457) has the molecular formula C19H35F3N6O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
PubChem CID109376457
Molecular FormulaC19H35F3N6O2
Molecular Weight436.52 g/mol
Exact Mass436.28
IUPAC NameN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
SMILESCC(N1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1)C(F)(F)F
InChIInChI=1S/C19H35F3N6O2/c1-16(19(20,21)22)27-7-9-28(10-8-27)18(24-15-17(29)25(2)3)23-5-4-6-26-11-13-30-14-12-26/h16H,4-15H2,1-3H3,(H,23,24)
InChIKeyPIHPMLGXTXEAKD-UHFFFAOYSA-N
XLogP0.31
TPSA63.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide (CID 109376457) is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide is CC(N1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
The InChIKey is PIHPMLGXTXEAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N6O2/c1-16(19(20,21)22)27-7-9-28(10-8-27)18(24-15-17(29)25(2)3)23-5-4-6-26-11-13-30-14-12-26/h16H,4-15H2,1-3H3,(H,23,24).
What are the key properties of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide has a molecular weight of 436.52 g/mol, XLogP of 0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide is sourced from PubChem (CID 109376457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).