(Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one

C29H44ClF2N3O3 — CID 155687686

IUPAC(Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one
SMILESC=NC(=N\Cc1cccc(C(F)(F)C2CCCO2)c1)/C(CC)=C(/CC)NCCl.CCCOCCCC(C)=O
InChIInChI=1S/C21H28ClF2N3O.C8H16O2/c1-4-17(18(5-2)27-14-22)20(25-3)26-13-15-8-6-9-16(12-15)21(23,24)19-10-7-11-28-19;1-3-6-10-7-4-5-8(2)9/h6,8-9,12,19,27H,3-5,7,10-11,13-14H2,1-2H3;3-7H2,1-2H3/b18-17-,26-20-;
InChIKeyCUVOTDLTRRYKMX-GRMDSYRHSA-N
MW556.14 g/mol
LogP7.20
Rot. Bonds15

About (Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one

(Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one (PubChem CID 155687686) has the molecular formula C29H44ClF2N3O3 and a molecular weight of 556.14 g/mol. Its IUPAC name is (Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one.

Molecular Properties

Compound Name(Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one
PubChem CID155687686
Molecular FormulaC29H44ClF2N3O3
Molecular Weight556.14 g/mol
Exact Mass555.30
IUPAC Name(Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one
SMILESC=NC(=N\Cc1cccc(C(F)(F)C2CCCO2)c1)/C(CC)=C(/CC)NCCl.CCCOCCCC(C)=O
InChIInChI=1S/C21H28ClF2N3O.C8H16O2/c1-4-17(18(5-2)27-14-22)20(25-3)26-13-15-8-6-9-16(12-15)21(23,24)19-10-7-11-28-19;1-3-6-10-7-4-5-8(2)9/h6,8-9,12,19,27H,3-5,7,10-11,13-14H2,1-2H3;3-7H2,1-2H3/b18-17-,26-20-;
InChIKeyCUVOTDLTRRYKMX-GRMDSYRHSA-N
XLogP7.20
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.14
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one?
The IUPAC name of (Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one (CID 155687686) is (Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one.
What is the SMILES notation for (Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one?
The canonical SMILES for (Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one is C=NC(=N\Cc1cccc(C(F)(F)C2CCCO2)c1)/C(CC)=C(/CC)NCCl.CCCOCCCC(C)=O.
What is the InChIKey of (Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one?
The InChIKey is CUVOTDLTRRYKMX-GRMDSYRHSA-N. The full InChI is InChI=1S/C21H28ClF2N3O.C8H16O2/c1-4-17(18(5-2)27-14-22)20(25-3)26-13-15-8-6-9-16(12-15)21(23,24)19-10-7-11-28-19;1-3-6-10-7-4-5-8(2)9/h6,8-9,12,19,27H,3-5,7,10-11,13-14H2,1-2H3;3-7H2,1-2H3/b18-17-,26-20-;.
What are the key properties of (Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one?
(Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one has a molecular weight of 556.14 g/mol, XLogP of 7.20, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one is sourced from PubChem (CID 155687686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).