N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide

C18H34F3N5O — CID 90245579

IUPACN-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide
SMILESC/C(=C\N=C\CC(=O)NCCCN(C)C)NC(C)CCN(C)CC(F)(F)F
InChIInChI=1S/C18H34F3N5O/c1-15(8-12-26(5)14-18(19,20)21)24-16(2)13-22-10-7-17(27)23-9-6-11-25(3)4/h10,13,15,24H,6-9,11-12,14H2,1-5H3,(H,23,27)/b16-13+,22-10+
InChIKeyWSOGTFQIFFALFU-YHLNPCLLSA-N
MW393.50 g/mol
LogP2.24
Rot. Bonds13

About N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide

N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide (PubChem CID 90245579) has the molecular formula C18H34F3N5O and a molecular weight of 393.50 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide
PubChem CID90245579
Molecular FormulaC18H34F3N5O
Molecular Weight393.50 g/mol
Exact Mass393.27
IUPAC NameN-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide
SMILESC/C(=C\N=C\CC(=O)NCCCN(C)C)NC(C)CCN(C)CC(F)(F)F
InChIInChI=1S/C18H34F3N5O/c1-15(8-12-26(5)14-18(19,20)21)24-16(2)13-22-10-7-17(27)23-9-6-11-25(3)4/h10,13,15,24H,6-9,11-12,14H2,1-5H3,(H,23,27)/b16-13+,22-10+
InChIKeyWSOGTFQIFFALFU-YHLNPCLLSA-N
XLogP2.24
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide (CID 90245579) is N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide is C/C(=C\N=C\CC(=O)NCCCN(C)C)NC(C)CCN(C)CC(F)(F)F.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide?
The InChIKey is WSOGTFQIFFALFU-YHLNPCLLSA-N. The full InChI is InChI=1S/C18H34F3N5O/c1-15(8-12-26(5)14-18(19,20)21)24-16(2)13-22-10-7-17(27)23-9-6-11-25(3)4/h10,13,15,24H,6-9,11-12,14H2,1-5H3,(H,23,27)/b16-13+,22-10+.
What are the key properties of N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide?
N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide has a molecular weight of 393.50 g/mol, XLogP of 2.24, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-[(E)-2-[4-[methyl(2,2,2-trifluoroethyl)amino]butan-2-ylamino]prop-1-enyl]iminopropanamide is sourced from PubChem (CID 90245579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).